3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid

C30H26ClNO4 — CID 10413628

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid
SMILESCC(C)C(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C30H26ClNO4/c1-19(2)29(33)32-24-15-21(14-22(16-24)30(34)35)25-10-6-7-11-26(25)27-17-23(31)12-13-28(27)36-18-20-8-4-3-5-9-20/h3-17,19H,18H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyWIWUOOBNWAOADC-UHFFFAOYSA-N
MW499.99 g/mol
LogP7.55
Rot. Bonds8

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid

3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid (PubChem CID 10413628) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid
PubChem CID10413628
Molecular FormulaC30H26ClNO4
Molecular Weight499.99 g/mol
Exact Mass499.16
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid
SMILESCC(C)C(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C30H26ClNO4/c1-19(2)29(33)32-24-15-21(14-22(16-24)30(34)35)25-10-6-7-11-26(25)27-17-23(31)12-13-28(27)36-18-20-8-4-3-5-9-20/h3-17,19H,18H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyWIWUOOBNWAOADC-UHFFFAOYSA-N
XLogP7.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid with MolForge

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Related Compounds

(3-Phenoxybenzoylamino)benzoic acid deriv., 24m
CID 11271169
(3-Phenoxybenzoylamino)benzoic acid deriv., 24o
CID 11465276
4-[[5-[(3-Chlorophenoxy)methyl]-2-naphthyl]carbamoyl]benzoic acid
CID 3008802
4-[[[5-[(3-Chlorophenoxy)methyl]-2-naphthyl]amino]methyl]benzoic acid
CID 3008806
N-[5-(3-Chloro-benzyloxy)-naphthalen-2-yl]-terephthalamic acid
CID 3008808
3-[2-(5-Chloro-2-phenylmethoxyphenyl)phenyl]-5-[(2-methoxyacetyl)amino]benzoic acid
CID 9983512
3-[2-(5-Chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid
CID 10028359
3-Acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
CID 11754541
3-[4-(2-Tert-butylphenoxy)-3-[(4-methylphenyl)carbamoylamino]phenyl]-5-chlorobenzoic acid
CID 121332617
3-[(3-Chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
CID 839470
2-{2-[N-(4-ethoxyphenyl)carbamoyl]phenyl}benzoic acid
CID 1101206
3-[4-(4-Chloro-phenoxymethyl)-benzoylamino]-benzoic acid
CID 1144103

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid (CID 10413628) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid is CC(C)C(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid?
The InChIKey is WIWUOOBNWAOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4/c1-19(2)29(33)32-24-15-21(14-22(16-24)30(34)35)25-10-6-7-11-26(25)27-17-23(31)12-13-28(27)36-18-20-8-4-3-5-9-20/h3-17,19H,18H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid?
3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid has a molecular weight of 499.99 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(2-methylpropanoylamino)benzoic acid is sourced from PubChem (CID 10413628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).