3-(5-chloro-2-oxochromen-3-yl)propanoic acid

C12H9ClO4 — CID 91622535

IUPAC3-(5-chloro-2-oxochromen-3-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(Cl)cccc2oc1=O
InChIInChI=1S/C12H9ClO4/c13-9-2-1-3-10-8(9)6-7(12(16)17-10)4-5-11(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyMWRDZPCRWXLBDL-UHFFFAOYSA-N
MW252.65 g/mol
LogP2.46
Rot. Bonds3

About 3-(5-chloro-2-oxochromen-3-yl)propanoic acid

3-(5-chloro-2-oxochromen-3-yl)propanoic acid (PubChem CID 91622535) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is 3-(5-chloro-2-oxochromen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-oxochromen-3-yl)propanoic acid
PubChem CID91622535
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Name3-(5-chloro-2-oxochromen-3-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(Cl)cccc2oc1=O
InChIInChI=1S/C12H9ClO4/c13-9-2-1-3-10-8(9)6-7(12(16)17-10)4-5-11(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyMWRDZPCRWXLBDL-UHFFFAOYSA-N
XLogP2.46
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloronaphthalen-1-yl)propanoic acid
CID 82264749
3-(7-hydroxy-2-oxochromen-3-yl)propanoic acid
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1-(4-chloro-1-benzofuran-2-yl)propan-2-one
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3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117119938
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
3-[3-[(2-chlorophenyl)methoxy]phenyl]propanoic acid
CID 83952241
5-hydroxy-2-oxochromene-3-carboxylic acid
CID 91664855
(4-chloro-1-benzofuran-2-yl)-cyclopropylmethanone
CID 114321321
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-oxochromen-3-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-2-oxochromen-3-yl)propanoic acid (CID 91622535) is 3-(5-chloro-2-oxochromen-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-oxochromen-3-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-oxochromen-3-yl)propanoic acid is O=C(O)CCc1cc2c(Cl)cccc2oc1=O.
What is the InChIKey of 3-(5-chloro-2-oxochromen-3-yl)propanoic acid?
The InChIKey is MWRDZPCRWXLBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c13-9-2-1-3-10-8(9)6-7(12(16)17-10)4-5-11(14)15/h1-3,6H,4-5H2,(H,14,15).
What are the key properties of 3-(5-chloro-2-oxochromen-3-yl)propanoic acid?
3-(5-chloro-2-oxochromen-3-yl)propanoic acid has a molecular weight of 252.65 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-oxochromen-3-yl)propanoic acid is sourced from PubChem (CID 91622535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).