4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid

C30H25NO5 — CID 174790986

IUPAC4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
SMILESCOc1cccc(Oc2ccc(C=CN(Cc3ccc(C(=O)O)cc3)C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C30H25NO5/c1-35-27-8-5-9-28(20-27)36-26-16-12-22(13-17-26)18-19-31(29(32)24-6-3-2-4-7-24)21-23-10-14-25(15-11-23)30(33)34/h2-20H,21H2,1H3,(H,33,34)
InChIKeyGSJAGIUFMQNMQU-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.50
Rot. Bonds9

About 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid

4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid (PubChem CID 174790986) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
PubChem CID174790986
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
SMILESCOc1cccc(Oc2ccc(C=CN(Cc3ccc(C(=O)O)cc3)C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C30H25NO5/c1-35-27-8-5-9-28(20-27)36-26-16-12-22(13-17-26)18-19-31(29(32)24-6-3-2-4-7-24)21-23-10-14-25(15-11-23)30(33)34/h2-20H,21H2,1H3,(H,33,34)
InChIKeyGSJAGIUFMQNMQU-UHFFFAOYSA-N
XLogP6.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]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

Related Compounds

4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid
CID 174790995
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]benzamide
CID 59687133
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
4-[(3-methoxyphenyl)-methylcarbamoyl]benzoic acid
CID 62003468
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323
4-(4-methoxyphenoxy)-N-(3-methoxyphenyl)-N-methylbenzamide
CID 127038740
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
CID 121482237

Frequently Asked Questions

What is the IUPAC name of 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid (CID 174790986) is 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid is COc1cccc(Oc2ccc(C=CN(Cc3ccc(C(=O)O)cc3)C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid?
The InChIKey is GSJAGIUFMQNMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO5/c1-35-27-8-5-9-28(20-27)36-26-16-12-22(13-17-26)18-19-31(29(32)24-6-3-2-4-7-24)21-23-10-14-25(15-11-23)30(33)34/h2-20H,21H2,1H3,(H,33,34).
What are the key properties of 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid?
4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid has a molecular weight of 479.53 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid is sourced from PubChem (CID 174790986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).