2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid

C28H23NO5 — CID 11316956

IUPAC2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCCOc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C28H23NO5/c1-2-33-21-15-12-19(13-16-21)23-17-14-20(18-26(23)34-22-8-4-3-5-9-22)27(30)29-25-11-7-6-10-24(25)28(31)32/h3-18H,2H2,1H3,(H,29,30)(H,31,32)
InChIKeyQSYANECPAPRBJF-UHFFFAOYSA-N
MW453.49 g/mol
LogP6.50
Rot. Bonds8

About 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid

2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid (PubChem CID 11316956) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
PubChem CID11316956
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
SMILESCCOc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIInChI=1S/C28H23NO5/c1-2-33-21-15-12-19(13-16-21)23-17-14-20(18-26(23)34-22-8-4-3-5-9-22)27(30)29-25-11-7-6-10-24(25)28(31)32/h3-18H,2H2,1H3,(H,29,30)(H,31,32)
InChIKeyQSYANECPAPRBJF-UHFFFAOYSA-N
XLogP6.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid (CID 11316956) is 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid is CCOc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
The InChIKey is QSYANECPAPRBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-2-33-21-15-12-19(13-16-21)23-17-14-20(18-26(23)34-22-8-4-3-5-9-22)27(30)29-25-11-7-6-10-24(25)28(31)32/h3-18H,2H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid?
2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid has a molecular weight of 453.49 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 11316956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).