2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid

C13H12O6 — CID 174954482

IUPAC2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
SMILESCOc1c(CC(=O)O)c2c(OC)cccc2oc1=O
InChIInChI=1S/C13H12O6/c1-17-8-4-3-5-9-11(8)7(6-10(14)15)12(18-2)13(16)19-9/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyBBZCGVCIMHXALV-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.44
Rot. Bonds4

About 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid

2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid (PubChem CID 174954482) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
PubChem CID174954482
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid
SMILESCOc1c(CC(=O)O)c2c(OC)cccc2oc1=O
InChIInChI=1S/C13H12O6/c1-17-8-4-3-5-9-11(8)7(6-10(14)15)12(18-2)13(16)19-9/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyBBZCGVCIMHXALV-UHFFFAOYSA-N
XLogP1.44
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxychromen-2-one
CID 19930053
2-(4-methoxy-2-oxochromen-3-yl)acetic acid
CID 90279946
2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid
CID 170156785
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
3-ethyl-5-methoxy-4-oxochromene-2-carboxylic acid
CID 69384782
2-[2-(2-bromopropanoyl)-6-methoxyphenyl]acetic acid
CID 170838227
[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
CID 19929006
1-acetyl-3-hydroxy-10-methoxybenzo[c]chromen-6-one
CID 171935988
9-methoxy-7,8-diphenylnaphtho[2,1-c]chromen-6-one
CID 166440625
2-(2-hydrazinyl-6-methoxyphenyl)acetic acid
CID 131028990

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid (CID 174954482) is 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid is COc1c(CC(=O)O)c2c(OC)cccc2oc1=O.
What is the InChIKey of 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid?
The InChIKey is BBZCGVCIMHXALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-17-8-4-3-5-9-11(8)7(6-10(14)15)12(18-2)13(16)19-9/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid?
2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid has a molecular weight of 264.23 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-2-oxochromen-4-yl)acetic acid is sourced from PubChem (CID 174954482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).