tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene

tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 158986076) has the molecular formula C113H161F3N8O9 and a molecular weight of 1832.57 g/mol. Its IUPAC name is tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name	tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene
PubChem CID	158986076
Molecular Formula	C113H161F3N8O9
Molecular Weight	1832.57 g/mol
Exact Mass	1831.23
IUPAC Name	tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene
SMILES	CC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.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.Cn1ncc2cc(C(C)(C)C)ccc21
InChI	InChI=1S/C19H30O3.C17H27NO2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O/c1-18(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;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;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/h10-13H,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;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3
InChIKey	JPOVHZMQHZMVDW-UHFFFAOYSA-N
XLogP	26.89
TPSA	157.42 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	18
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.57
LogP ≤ 5	26.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene?

The IUPAC name of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene (CID 158986076) is tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene.

What is the SMILES notation for tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene?

The canonical SMILES for tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene is CC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.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.Cn1ncc2cc(C(C)(C)C)ccc21.

What is the InChIKey of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene?

The InChIKey is JPOVHZMQHZMVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3.C17H27NO2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O/c1-18(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;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;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/h10-13H,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;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3.

What are the key properties of tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene?

Where does this data come from?

All data for tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;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-tert-butyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 158986076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).