tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene

C170H242ClF5N10O13 — CID 157437517

IUPACtert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)c(F)c1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.CC(C)(O)COc1cc(C(C)(C)C)ccc1Cl.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C19H28FNO.C19H30O3.C17H27NO2.C16H22N2O.C14H21ClO2.C14H21NO.C14H19NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O.C10H13F/c1-17(2,3)14-4-5-16(15(20)12-14)22-13-18-6-9-19(21,10-7-18)11-8-18;1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-13(2,3)10-6-7-11(15)12(8-10)17-9-14(4,5)16;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-4-6-9(11)7-5-8/h4-5,12H,6-11,13,21H2,1-3H3;10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;6-8,16H,9H2,1-5H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3
InChIKeyBRGYNGWQBLROSC-UHFFFAOYSA-N
MW2764.31 g/mol
LogP41.46
Rot. Bonds25

About tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene

tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 157437517) has the molecular formula C170H242ClF5N10O13 and a molecular weight of 2764.31 g/mol. Its IUPAC name is tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nametert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene
PubChem CID157437517
Molecular FormulaC170H242ClF5N10O13
Molecular Weight2764.31 g/mol
Exact Mass2761.82
IUPAC Nametert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)c(F)c1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.CC(C)(O)COc1cc(C(C)(C)C)ccc1Cl.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C19H28FNO.C19H30O3.C17H27NO2.C16H22N2O.C14H21ClO2.C14H21NO.C14H19NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O.C10H13F/c1-17(2,3)14-4-5-16(15(20)12-14)22-13-18-6-9-19(21,10-7-18)11-8-18;1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-13(2,3)10-6-7-11(15)12(8-10)17-9-14(4,5)16;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-4-6-9(11)7-5-8/h4-5,12H,6-11,13,21H2,1-3H3;10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;6-8,16H,9H2,1-5H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3
InChIKeyBRGYNGWQBLROSC-UHFFFAOYSA-N
XLogP41.46
TPSA242.44 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms199
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002764.31
LogP ≤ 541.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene?
The IUPAC name of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene (CID 157437517) is tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene is CC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)c(F)c1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.CC(C)(O)COc1cc(C(C)(C)C)ccc1Cl.Cn1ncc2cc(C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene?
The InChIKey is BRGYNGWQBLROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO.C19H30O3.C17H27NO2.C16H22N2O.C14H21ClO2.C14H21NO.C14H19NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O.C10H13F/c1-17(2,3)14-4-5-16(15(20)12-14)22-13-18-6-9-19(21,10-7-18)11-8-18;1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-13(2,3)10-6-7-11(15)12(8-10)17-9-14(4,5)16;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-4-6-9(11)7-5-8/h4-5,12H,6-11,13,21H2,1-3H3;10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;6-8,16H,9H2,1-5H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3.
What are the key properties of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene?
tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene has a molecular weight of 2764.31 g/mol, XLogP of 41.46, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 157437517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).