3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid

C26H20ClNO6 — CID 3653095

IUPAC3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H20ClNO6/c27-18-8-6-16(7-9-18)12-22(26(31)32)28-24(29)15-33-19-10-11-20-21(17-4-2-1-3-5-17)14-25(30)34-23(20)13-19/h1-11,13-14,22H,12,15H2,(H,28,29)(H,31,32)
InChIKeyPFRZCKCGMJRNLT-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.30
Rot. Bonds8

About 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid

3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid (PubChem CID 3653095) has the molecular formula C26H20ClNO6 and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
PubChem CID3653095
Molecular FormulaC26H20ClNO6
Molecular Weight477.90 g/mol
Exact Mass477.10
IUPAC Name3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C26H20ClNO6/c27-18-8-6-16(7-9-18)12-22(26(31)32)28-24(29)15-33-19-10-11-20-21(17-4-2-1-3-5-17)14-25(30)34-23(20)13-19/h1-11,13-14,22H,12,15H2,(H,28,29)(H,31,32)
InChIKeyPFRZCKCGMJRNLT-UHFFFAOYSA-N
XLogP4.30
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic 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

(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 1194304
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 73256858
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
N-(1,3-dioxoisoindol-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 155543658
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2R)-2-phenylpropyl]acetamide
CID 7996357
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2S)-2-phenylpropyl]acetamide
CID 7996359
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3843774

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid (CID 3653095) is 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid?
The InChIKey is PFRZCKCGMJRNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6/c27-18-8-6-16(7-9-18)12-22(26(31)32)28-24(29)15-33-19-10-11-20-21(17-4-2-1-3-5-17)14-25(30)34-23(20)13-19/h1-11,13-14,22H,12,15H2,(H,28,29)(H,31,32).
What are the key properties of 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid?
3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid has a molecular weight of 477.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 3653095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).