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

C29H24ClNO4 — CID 10028359

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C29H24ClNO4/c1-2-28(32)31-23-15-20(14-21(16-23)29(33)34)24-10-6-7-11-25(24)26-17-22(30)12-13-27(26)35-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3,(H,31,32)(H,33,34)
InChIKeyNMIVPSUCVVINAY-UHFFFAOYSA-N
MW485.97 g/mol
LogP7.30
Rot. Bonds8

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

3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid (PubChem CID 10028359) has the molecular formula C29H24ClNO4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid
PubChem CID10028359
Molecular FormulaC29H24ClNO4
Molecular Weight485.97 g/mol
Exact Mass485.14
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C29H24ClNO4/c1-2-28(32)31-23-15-20(14-21(16-23)29(33)34)24-10-6-7-11-25(24)26-17-22(30)12-13-27(26)35-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3,(H,31,32)(H,33,34)
InChIKeyNMIVPSUCVVINAY-UHFFFAOYSA-N
XLogP7.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid (CID 10028359) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid?
The InChIKey is NMIVPSUCVVINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO4/c1-2-28(32)31-23-15-20(14-21(16-23)29(33)34)24-10-6-7-11-25(24)26-17-22(30)12-13-27(26)35-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid?
3-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]-5-(propanoylamino)benzoic acid has a molecular weight of 485.97 g/mol, XLogP of 7.30, 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-(propanoylamino)benzoic acid is sourced from PubChem (CID 10028359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).