2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate

C105H137ClN6O15 — CID 157060667

IUPAC2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate
SMILESCC.CC(=O)Oc1ccccc1.CCCCCCCCCCCCCCCCc1cc(O)ccc1O.CCc1cc(CC)cc(OCNc2cc(O)ccc2O)c1.Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1.Cc1cc(O)c(C)cc1O.Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1
InChIInChI=1S/C31H34ClN5O4.C22H38O2.C17H21NO3.C17H20O2.C8H10O2.C8H8O2.C2H6/c1-19-12-15-26(20(2)17-19)41-16-8-11-27(38)33-21-13-14-22(32)24(18-21)34-30(40)28(29(39)31(3,4)5)37-25-10-7-6-9-23(25)35-36-37;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23)17-18-22(20)24;1-3-12-7-13(4-2)9-15(8-12)21-11-18-16-10-14(19)5-6-17(16)20;1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19;1-5-3-8(10)6(2)4-7(5)9;1-7(9)10-8-5-3-2-4-6-8;1-2/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3,(H,33,38)(H,34,40);17-19,23-24H,2-16H2,1H3;5-10,18-20H,3-4,11H2,1-2H3;5-8,18-19H,9H2,1-4H3;3-4,9-10H,1-2H3;2-6H,1H3;1-2H3
InChIKeyABHHXWYQVLGYGK-UHFFFAOYSA-N
MW1758.73 g/mol
LogP25.36
Rot. Bonds34

About 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate

2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate (PubChem CID 157060667) has the molecular formula C105H137ClN6O15 and a molecular weight of 1758.73 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate
PubChem CID157060667
Molecular FormulaC105H137ClN6O15
Molecular Weight1758.73 g/mol
Exact Mass1756.98
IUPAC Name2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate
SMILESCC.CC(=O)Oc1ccccc1.CCCCCCCCCCCCCCCCc1cc(O)ccc1O.CCc1cc(CC)cc(OCNc2cc(O)ccc2O)c1.Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1.Cc1cc(O)c(C)cc1O.Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1
InChIInChI=1S/C31H34ClN5O4.C22H38O2.C17H21NO3.C17H20O2.C8H10O2.C8H8O2.C2H6/c1-19-12-15-26(20(2)17-19)41-16-8-11-27(38)33-21-13-14-22(32)24(18-21)34-30(40)28(29(39)31(3,4)5)37-25-10-7-6-9-23(25)35-36-37;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23)17-18-22(20)24;1-3-12-7-13(4-2)9-15(8-12)21-11-18-16-10-14(19)5-6-17(16)20;1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19;1-5-3-8(10)6(2)4-7(5)9;1-7(9)10-8-5-3-2-4-6-8;1-2/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3,(H,33,38)(H,34,40);17-19,23-24H,2-16H2,1H3;5-10,18-20H,3-4,11H2,1-2H3;5-8,18-19H,9H2,1-4H3;3-4,9-10H,1-2H3;2-6H,1H3;1-2H3
InChIKeyABHHXWYQVLGYGK-UHFFFAOYSA-N
XLogP25.36
TPSA324.61 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001758.73
LogP ≤ 525.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate with MolForge

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Related Compounds

2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
CID 91336505
2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20717516
N-[3-(benzotriazol-1-ylmethyl)-4-chlorophenyl]-4-(2,4-dimethylphenoxy)butanamide
CID 20693827
N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
CID 59929453
2-(benzotriazol-1-yl)-N-[2-chloro-5-[[4-(2,4-dimethylphenyl)-4-hydroxybutanoyl]amino]phenyl]-4,4-dimethyl-3-oxopentanamide;N,3-dimethyl-1,3-benzothiazol-2-imine
CID 91352449
N-[3-[[1-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3,3-dimethyl-2-oxobutyl]amino]-4-chlorophenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate;(4-phenylmethoxyphenyl) 4-[1-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzenesulfinate
CID 90873137
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]tetradecanamide;2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-(1-butyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide;N-(2-chloro-5-methylphenyl)-2-(4-methylphenoxy)propanamide;dodecyl 3-[[2-(1-butyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate
CID 54256750
N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]hexadecanamide
CID 100954934
N-(5-acetamido-2-butoxy-4-chlorophenyl)-2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanamide
CID 59929614
N-[4-chloro-3-(methylamino)phenyl]-4-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 58764754
6-(3-hydroxy-5-pentylphenoxy)-N-(4-hydroxyphenyl)hexanamide
CID 11494742
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate (CID 157060667) is 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate is CC.CC(=O)Oc1ccccc1.CCCCCCCCCCCCCCCCc1cc(O)ccc1O.CCc1cc(CC)cc(OCNc2cc(O)ccc2O)c1.Cc1cc(C)c(O)c(Cc2cc(C)cc(C)c2O)c1.Cc1cc(O)c(C)cc1O.Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)n3nnc4ccccc43)c2)c(C)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate?
The InChIKey is ABHHXWYQVLGYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O4.C22H38O2.C17H21NO3.C17H20O2.C8H10O2.C8H8O2.C2H6/c1-19-12-15-26(20(2)17-19)41-16-8-11-27(38)33-21-13-14-22(32)24(18-21)34-30(40)28(29(39)31(3,4)5)37-25-10-7-6-9-23(25)35-36-37;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23)17-18-22(20)24;1-3-12-7-13(4-2)9-15(8-12)21-11-18-16-10-14(19)5-6-17(16)20;1-10-5-12(3)16(18)14(7-10)9-15-8-11(2)6-13(4)17(15)19;1-5-3-8(10)6(2)4-7(5)9;1-7(9)10-8-5-3-2-4-6-8;1-2/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3,(H,33,38)(H,34,40);17-19,23-24H,2-16H2,1H3;5-10,18-20H,3-4,11H2,1-2H3;5-8,18-19H,9H2,1-4H3;3-4,9-10H,1-2H3;2-6H,1H3;1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate?
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate has a molecular weight of 1758.73 g/mol, XLogP of 25.36, 34 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;2-[(3,5-diethylphenoxy)methylamino]benzene-1,4-diol;2,5-dimethylbenzene-1,4-diol;ethane;2-hexadecylbenzene-1,4-diol;2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;phenyl acetate is sourced from PubChem (CID 157060667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).