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

C30H26ClNO4 — CID 10051678

IUPAC3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C30H26ClNO4/c1-2-8-29(33)32-24-16-21(15-22(17-24)30(34)35)25-11-6-7-12-26(25)27-18-23(31)13-14-28(27)36-19-20-9-4-3-5-10-20/h3-7,9-18H,2,8,19H2,1H3,(H,32,33)(H,34,35)
InChIKeyJJOXBFRPZCMRKO-UHFFFAOYSA-N
MW499.99 g/mol
LogP7.69
Rot. Bonds9

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

3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid (PubChem CID 10051678) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
PubChem CID10051678
Molecular FormulaC30H26ClNO4
Molecular Weight499.99 g/mol
Exact Mass499.16
IUPAC Name3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C30H26ClNO4/c1-2-8-29(33)32-24-16-21(15-22(17-24)30(34)35)25-11-6-7-12-26(25)27-18-23(31)13-14-28(27)36-19-20-9-4-3-5-10-20/h3-7,9-18H,2,8,19H2,1H3,(H,32,33)(H,34,35)
InChIKeyJJOXBFRPZCMRKO-UHFFFAOYSA-N
XLogP7.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
The IUPAC name of 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid (CID 10051678) is 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid is CCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
The InChIKey is JJOXBFRPZCMRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4/c1-2-8-29(33)32-24-16-21(15-22(17-24)30(34)35)25-11-6-7-12-26(25)27-18-23(31)13-14-28(27)36-19-20-9-4-3-5-10-20/h3-7,9-18H,2,8,19H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid has a molecular weight of 499.99 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 10051678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).