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

C22H19Cl2NO6 — CID 3789070

IUPAC2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1Cl
InChIInChI=1S/C22H19Cl2NO6/c1-11-14-8-16(24)19(30-2)10-18(14)31-22(29)15(11)9-20(26)25-17(21(27)28)7-12-3-5-13(23)6-4-12/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyIIIXZBYLPTUVOB-UHFFFAOYSA-N
MW464.30 g/mol
LogP3.77
Rot. Bonds7

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

2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 3789070) has the molecular formula C22H19Cl2NO6 and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID3789070
Molecular FormulaC22H19Cl2NO6
Molecular Weight464.30 g/mol
Exact Mass463.06
IUPAC Name2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1Cl
InChIInChI=1S/C22H19Cl2NO6/c1-11-14-8-16(24)19(30-2)10-18(14)31-22(29)15(11)9-20(26)25-17(21(27)28)7-12-3-5-13(23)6-4-12/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyIIIXZBYLPTUVOB-UHFFFAOYSA-N
XLogP3.77
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.77
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

3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
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
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 4837747
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 4914066
3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
CID 7599624
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
CID 3819030

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid (CID 3789070) is 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid is COc1cc2oc(=O)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c(C)c2cc1Cl.
What is the InChIKey of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is IIIXZBYLPTUVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO6/c1-11-14-8-16(24)19(30-2)10-18(14)31-22(29)15(11)9-20(26)25-17(21(27)28)7-12-3-5-13(23)6-4-12/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid?
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 464.30 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 3789070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).