3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid

C23H22ClNO7 — CID 3790110

IUPAC3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1OC
InChIInChI=1S/C23H22ClNO7/c1-12-15-9-19(30-2)20(31-3)11-18(15)32-23(29)16(12)10-21(26)25-17(22(27)28)8-13-4-6-14(24)7-5-13/h4-7,9,11,17H,8,10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXGYDZBSEYGQZPQ-UHFFFAOYSA-N
MW459.88 g/mol
LogP3.13
Rot. Bonds8

About 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid

3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid (PubChem CID 3790110) has the molecular formula C23H22ClNO7 and a molecular weight of 459.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
PubChem CID3790110
Molecular FormulaC23H22ClNO7
Molecular Weight459.88 g/mol
Exact Mass459.11
IUPAC Name3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1OC
InChIInChI=1S/C23H22ClNO7/c1-12-15-9-19(30-2)20(31-3)11-18(15)32-23(29)16(12)10-21(26)25-17(22(27)28)8-13-4-6-14(24)7-5-13/h4-7,9,11,17H,8,10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXGYDZBSEYGQZPQ-UHFFFAOYSA-N
XLogP3.13
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 4837747
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3260945
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid (CID 3790110) is 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid is COc1cc2oc(=O)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
The InChIKey is XGYDZBSEYGQZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO7/c1-12-15-9-19(30-2)20(31-3)11-18(15)32-23(29)16(12)10-21(26)25-17(22(27)28)8-13-4-6-14(24)7-5-13/h4-7,9,11,17H,8,10H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid?
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid has a molecular weight of 459.88 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 3790110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).