4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid

C29H22ClNO4 — CID 174790995

IUPAC4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C=Cc2ccccc2)C(=O)c2ccc(Oc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C29H22ClNO4/c30-25-7-4-8-27(19-25)35-26-15-13-23(14-16-26)28(32)31(18-17-21-5-2-1-3-6-21)20-22-9-11-24(12-10-22)29(33)34/h1-19H,20H2,(H,33,34)
InChIKeyVTLZJFWEHCFPCC-UHFFFAOYSA-N
MW483.95 g/mol
LogP7.14
Rot. Bonds8

About 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid

4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid (PubChem CID 174790995) has the molecular formula C29H22ClNO4 and a molecular weight of 483.95 g/mol. Its IUPAC name is 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid
PubChem CID174790995
Molecular FormulaC29H22ClNO4
Molecular Weight483.95 g/mol
Exact Mass483.12
IUPAC Name4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C=Cc2ccccc2)C(=O)c2ccc(Oc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C29H22ClNO4/c30-25-7-4-8-27(19-25)35-26-15-13-23(14-16-26)28(32)31(18-17-21-5-2-1-3-6-21)20-22-9-11-24(12-10-22)29(33)34/h1-19H,20H2,(H,33,34)
InChIKeyVTLZJFWEHCFPCC-UHFFFAOYSA-N
XLogP7.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
CID 174790986
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
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
4-phenoxybenzoic acid;hydrochloride
CID 70385625
(2R)-2-(3-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544750
[4-(3-chlorophenoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 19806495
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158
2-[[4-(3-chlorophenoxy)benzoyl]amino]benzoic acid
CID 11990480
2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid
CID 57028567
N-[2-(3-chlorophenyl)-2-methoxypropyl]-4-phenoxybenzamide
CID 90599957

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid (CID 174790995) is 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(C=Cc2ccccc2)C(=O)c2ccc(Oc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid?
The InChIKey is VTLZJFWEHCFPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO4/c30-25-7-4-8-27(19-25)35-26-15-13-23(14-16-26)28(32)31(18-17-21-5-2-1-3-6-21)20-22-9-11-24(12-10-22)29(33)34/h1-19H,20H2,(H,33,34).
What are the key properties of 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid?
4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid has a molecular weight of 483.95 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid is sourced from PubChem (CID 174790995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).