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

C28H22ClNO4 — CID 11754541

IUPAC3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C28H22ClNO4/c1-18(31)30-23-14-20(13-21(15-23)28(32)33)24-9-5-6-10-25(24)26-16-22(29)11-12-27(26)34-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,30,31)(H,32,33)
InChIKeyHBTZAIRBZJFUHI-UHFFFAOYSA-N
MW471.94 g/mol
LogP6.91
Rot. Bonds7

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

3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid (PubChem CID 11754541) has the molecular formula C28H22ClNO4 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
PubChem CID11754541
Molecular FormulaC28H22ClNO4
Molecular Weight471.94 g/mol
Exact Mass471.12
IUPAC Name3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid
SMILESCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C28H22ClNO4/c1-18(31)30-23-14-20(13-21(15-23)28(32)33)24-9-5-6-10-25(24)26-16-22(29)11-12-27(26)34-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,30,31)(H,32,33)
InChIKeyHBTZAIRBZJFUHI-UHFFFAOYSA-N
XLogP6.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
The IUPAC name of 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid (CID 11754541) is 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid is CC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
The InChIKey is HBTZAIRBZJFUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO4/c1-18(31)30-23-14-20(13-21(15-23)28(32)33)24-9-5-6-10-25(24)26-16-22(29)11-12-27(26)34-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid?
3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid has a molecular weight of 471.94 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[2-(5-chloro-2-phenylmethoxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 11754541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).