2-(4-methoxy-2-oxochromen-3-yl)acetic acid

C12H10O5 — CID 90279946

IUPAC2-(4-methoxy-2-oxochromen-3-yl)acetic acid
SMILESCOc1c(CC(=O)O)c(=O)oc2ccccc12
InChIInChI=1S/C12H10O5/c1-16-11-7-4-2-3-5-9(7)17-12(15)8(11)6-10(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyIEQQCNJKBVBQHU-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.43
Rot. Bonds3

About 2-(4-methoxy-2-oxochromen-3-yl)acetic acid

2-(4-methoxy-2-oxochromen-3-yl)acetic acid (PubChem CID 90279946) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(4-methoxy-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-oxochromen-3-yl)acetic acid
PubChem CID90279946
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name2-(4-methoxy-2-oxochromen-3-yl)acetic acid
SMILESCOc1c(CC(=O)O)c(=O)oc2ccccc12
InChIInChI=1S/C12H10O5/c1-16-11-7-4-2-3-5-9(7)17-12(15)8(11)6-10(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKeyIEQQCNJKBVBQHU-UHFFFAOYSA-N
XLogP1.43
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
CID 174954482
2-(2-ethyl-4-oxochromen-3-yl)acetic acid
CID 19096361
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid
CID 170156785
(3-benzyl-2-oxochromen-4-yl) 2-methoxybenzoate
CID 3988486
4-methoxy-3-[(E)-3-phenylprop-2-enoyl]chromen-2-one
CID 147240010
3,4-diethylchromen-2-one
CID 11680028
2-[4-(4-methoxyphenyl)-6-methyl-2-oxochromen-3-yl]acetic acid
CID 134912016
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322
2-[2-(4-hydroxy-3-methoxycarbonylphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125428588
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-(methoxymethyl)-2-oxochromene-3-carboxamide
CID 173091593

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2-(4-methoxy-2-oxochromen-3-yl)acetic acid (CID 90279946) is 2-(4-methoxy-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxy-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2-(4-methoxy-2-oxochromen-3-yl)acetic acid is COc1c(CC(=O)O)c(=O)oc2ccccc12.
What is the InChIKey of 2-(4-methoxy-2-oxochromen-3-yl)acetic acid?
The InChIKey is IEQQCNJKBVBQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-16-11-7-4-2-3-5-9(7)17-12(15)8(11)6-10(13)14/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 2-(4-methoxy-2-oxochromen-3-yl)acetic acid?
2-(4-methoxy-2-oxochromen-3-yl)acetic acid has a molecular weight of 234.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 90279946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).