3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid

C21H18ClNO6 — CID 74324640

IUPAC3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
SMILESO=C(O)CC(CNC(=O)COc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO6/c22-16-5-1-13(2-6-16)15(9-20(25)26)11-23-19(24)12-28-17-7-3-14-4-8-21(27)29-18(14)10-17/h1-8,10,15H,9,11-12H2,(H,23,24)(H,25,26)
InChIKeyAIGSBBRMQLXAIM-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.20
Rot. Bonds8

About 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid

3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid (PubChem CID 74324640) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
PubChem CID74324640
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
SMILESO=C(O)CC(CNC(=O)COc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO6/c22-16-5-1-13(2-6-16)15(9-20(25)26)11-23-19(24)12-28-17-7-3-14-4-8-21(27)29-18(14)10-17/h1-8,10,15H,9,11-12H2,(H,23,24)(H,25,26)
InChIKeyAIGSBBRMQLXAIM-UHFFFAOYSA-N
XLogP3.20
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
CID 24816576
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 119526601
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 55750209
N-[2-(3-chlorophenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 8882460
N-(3-amino-2-methylpropyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 119996034
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 40854125
2-(2-oxochromen-7-yl)oxy-N-(2,4,6-trichlorophenyl)acetamide
CID 7233718
N-[(2R)-2-ethylhexyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 8882786
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
2-(2-oxochromen-7-yl)oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7233726
N-(5-chloro-2-methoxyphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705141

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid (CID 74324640) is 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid is O=C(O)CC(CNC(=O)COc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid?
The InChIKey is AIGSBBRMQLXAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c22-16-5-1-13(2-6-16)15(9-20(25)26)11-23-19(24)12-28-17-7-3-14-4-8-21(27)29-18(14)10-17/h1-8,10,15H,9,11-12H2,(H,23,24)(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid?
3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid has a molecular weight of 415.83 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid is sourced from PubChem (CID 74324640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).