3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid

C28H23NO5 — CID 171782857

IUPAC3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESCCOc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
InChIInChI=1S/C28H23NO5/c1-2-33-25-12-6-8-19(17-25)21-14-22(28(31)32)16-23(15-21)29-27(30)20-9-7-13-26(18-20)34-24-10-4-3-5-11-24/h3-18H,2H2,1H3,(H,29,30)(H,31,32)
InChIKeyQKNXNHHPZXQIIV-UHFFFAOYSA-N
MW453.49 g/mol
LogP6.50
Rot. Bonds8

About 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid

3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid (PubChem CID 171782857) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
PubChem CID171782857
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESCCOc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
InChIInChI=1S/C28H23NO5/c1-2-33-25-12-6-8-19(17-25)21-14-22(28(31)32)16-23(15-21)29-27(30)20-9-7-13-26(18-20)34-24-10-4-3-5-11-24/h3-18H,2H2,1H3,(H,29,30)(H,31,32)
InChIKeyQKNXNHHPZXQIIV-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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Related Compounds

3,5-bis[(3-ethoxybenzoyl)amino]benzoic acid
CID 1364896
3-benzamido-5-(3-methoxyphenyl)benzoic acid
CID 171782860
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
2-[[3-[(3-ethoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 17297003
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
3-(2-ethoxyethoxy)-N-(4-phenoxyphenyl)benzamide
CID 17139540
N-(3-ethoxyphenyl)-4-phenylbenzamide
CID 849227
N-(4-acetamidophenyl)-3-phenoxybenzamide
CID 2483771
3,5-bis[(4-ethoxybenzoyl)amino]benzoic acid
CID 1369230
3-[(3-ethoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197485
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid (CID 171782857) is 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid is CCOc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is QKNXNHHPZXQIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-2-33-25-12-6-8-19(17-25)21-14-22(28(31)32)16-23(15-21)29-27(30)20-9-7-13-26(18-20)34-24-10-4-3-5-11-24/h3-18H,2H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
3-(3-ethoxyphenyl)-5-[(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 3-(3-ethoxyphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 171782857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).