3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid

C30H25NO5 — CID 171391789

IUPAC3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2cccc(OCC3CC3)c2)c1
InChIInChI=1S/C30H25NO5/c32-29(22-7-5-11-28(18-22)36-26-8-2-1-3-9-26)31-25-15-23(14-24(16-25)30(33)34)21-6-4-10-27(17-21)35-19-20-12-13-20/h1-11,14-18,20H,12-13,19H2,(H,31,32)(H,33,34)
InChIKeyAJHUKENAWLZUOI-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.89
Rot. Bonds9

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

3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid (PubChem CID 171391789) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid
PubChem CID171391789
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2cccc(OCC3CC3)c2)c1
InChIInChI=1S/C30H25NO5/c32-29(22-7-5-11-28(18-22)36-26-8-2-1-3-9-26)31-25-15-23(14-24(16-25)30(33)34)21-6-4-10-27(17-21)35-19-20-12-13-20/h1-11,14-18,20H,12-13,19H2,(H,31,32)(H,33,34)
InChIKeyAJHUKENAWLZUOI-UHFFFAOYSA-N
XLogP6.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid (CID 171391789) is 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)c2cccc(Oc3ccccc3)c2)cc(-c2cccc(OCC3CC3)c2)c1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is AJHUKENAWLZUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO5/c32-29(22-7-5-11-28(18-22)36-26-8-2-1-3-9-26)31-25-15-23(14-24(16-25)30(33)34)21-6-4-10-27(17-21)35-19-20-12-13-20/h1-11,14-18,20H,12-13,19H2,(H,31,32)(H,33,34).
What are the key properties of 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid?
3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid has a molecular weight of 479.53 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)phenyl]-5-[(3-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 171391789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).