2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid

C112H118ClN5O20 — CID 159587762

IUPAC2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid
SMILESCCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CCCCc1ccc(CC(=O)c2cccc(C)c2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2cc(Cl)ccc2C(=O)O)cc1.Cc1ccc(C(=O)Nc2ccc(CCCO)cc2)c(C(=O)O)c1.NC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/2C20H22O3.C19H21NO3.C18H18ClNO3.C18H19NO4.C17H16N2O4/c1-3-4-7-15-9-11-16(12-10-15)13-18(21)17-8-5-6-14(2)19(17)20(22)23;1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-3-4-7-14-9-11-15(12-10-14)20-18(21)17-13(2)6-5-8-16(17)19(22)23;1-2-3-4-12-5-8-14(9-6-12)20-17(21)16-11-13(19)7-10-15(16)18(22)23;1-12-4-9-15(16(11-12)18(22)23)17(21)19-14-7-5-13(6-8-14)3-2-10-20;18-15(20)10-7-11-5-8-12(9-6-11)19-16(21)13-3-1-2-4-14(13)17(22)23/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);6-12H,3-5,13H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);5-11H,2-4H2,1H3,(H,20,21)(H,22,23);4-9,11,20H,2-3,10H2,1H3,(H,19,21)(H,22,23);1-6,8-9H,7,10H2,(H2,18,20)(H,19,21)(H,22,23)
InChIKeyMJVOMJZZFFRZJL-UHFFFAOYSA-N
MW1889.64 g/mol
LogP22.77
Rot. Bonds38

About 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid

2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid (PubChem CID 159587762) has the molecular formula C112H118ClN5O20 and a molecular weight of 1889.64 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid
PubChem CID159587762
Molecular FormulaC112H118ClN5O20
Molecular Weight1889.64 g/mol
Exact Mass1887.81
IUPAC Name2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid
SMILESCCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CCCCc1ccc(CC(=O)c2cccc(C)c2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2cc(Cl)ccc2C(=O)O)cc1.Cc1ccc(C(=O)Nc2ccc(CCCO)cc2)c(C(=O)O)c1.NC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/2C20H22O3.C19H21NO3.C18H18ClNO3.C18H19NO4.C17H16N2O4/c1-3-4-7-15-9-11-16(12-10-15)13-18(21)17-8-5-6-14(2)19(17)20(22)23;1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-3-4-7-14-9-11-15(12-10-14)20-18(21)17-13(2)6-5-8-16(17)19(22)23;1-2-3-4-12-5-8-14(9-6-12)20-17(21)16-11-13(19)7-10-15(16)18(22)23;1-12-4-9-15(16(11-12)18(22)23)17(21)19-14-7-5-13(6-8-14)3-2-10-20;18-15(20)10-7-11-5-8-12(9-6-11)19-16(21)13-3-1-2-4-14(13)17(22)23/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);6-12H,3-5,13H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);5-11H,2-4H2,1H3,(H,20,21)(H,22,23);4-9,11,20H,2-3,10H2,1H3,(H,19,21)(H,22,23);1-6,8-9H,7,10H2,(H2,18,20)(H,19,21)(H,22,23)
InChIKeyMJVOMJZZFFRZJL-UHFFFAOYSA-N
XLogP22.77
TPSA437.66 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001889.64
LogP ≤ 522.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid with MolForge

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Related Compounds

2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid
CID 161422879
2-amino-N-(4-butylphenyl)-5-chlorobenzamide
CID 43378411
2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
CID 161255029
N-(4-butylphenyl)-5-chloro-2-methoxybenzamide
CID 3544721
2-[(4-butyl-3-carbamoylphenyl)carbamoyl]benzoic acid
CID 118894327
2-[[4-(2-hydroxyethyl)phenyl]carbamoyl]benzoic acid
CID 61236618
N-[4-(3-aminopropyl)phenyl]-2-methylbenzamide
CID 28754642
5-chloro-N-(4-hexylphenyl)-2-hydroxybenzamide
CID 11994494
2,5-dimethyl-N-(4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]benzamide
CID 158719301
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
2-[5-chloro-2-(phenylcarbamoyl)phenyl]-5-methyl-N-(3-nitrophenyl)benzamide
CID 134694588
2,4-dimethyl-N-(4-propylphenyl)benzamide
CID 42237293

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid (CID 159587762) is 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid is CCCCc1ccc(CC(=O)c2cc(C)ccc2C(=O)O)cc1.CCCCc1ccc(CC(=O)c2cccc(C)c2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1.CCCCc1ccc(NC(=O)c2cc(Cl)ccc2C(=O)O)cc1.Cc1ccc(C(=O)Nc2ccc(CCCO)cc2)c(C(=O)O)c1.NC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid?
The InChIKey is MJVOMJZZFFRZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22O3.C19H21NO3.C18H18ClNO3.C18H19NO4.C17H16N2O4/c1-3-4-7-15-9-11-16(12-10-15)13-18(21)17-8-5-6-14(2)19(17)20(22)23;1-3-4-5-15-7-9-16(10-8-15)13-19(21)18-12-14(2)6-11-17(18)20(22)23;1-3-4-7-14-9-11-15(12-10-14)20-18(21)17-13(2)6-5-8-16(17)19(22)23;1-2-3-4-12-5-8-14(9-6-12)20-17(21)16-11-13(19)7-10-15(16)18(22)23;1-12-4-9-15(16(11-12)18(22)23)17(21)19-14-7-5-13(6-8-14)3-2-10-20;18-15(20)10-7-11-5-8-12(9-6-11)19-16(21)13-3-1-2-4-14(13)17(22)23/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,22,23);6-12H,3-5,13H2,1-2H3,(H,22,23);5-6,8-12H,3-4,7H2,1-2H3,(H,20,21)(H,22,23);5-11H,2-4H2,1H3,(H,20,21)(H,22,23);4-9,11,20H,2-3,10H2,1H3,(H,19,21)(H,22,23);1-6,8-9H,7,10H2,(H2,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid?
2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid has a molecular weight of 1889.64 g/mol, XLogP of 22.77, 38 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-4-chlorobenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[4-(3-hydroxypropyl)phenyl]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 159587762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).