3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid

C13H10O6 — CID 174454276

IUPAC3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid
SMILESC=Cc1c(O)c2c(OC)ccc(C(=O)O)c2oc1=O
InChIInChI=1S/C13H10O6/c1-3-6-10(14)9-8(18-2)5-4-7(12(15)16)11(9)19-13(6)17/h3-5,14H,1H2,2H3,(H,15,16)
InChIKeyKBNAHYMLFHGJTP-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.85
Rot. Bonds3

About 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid

3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid (PubChem CID 174454276) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid
PubChem CID174454276
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid
SMILESC=Cc1c(O)c2c(OC)ccc(C(=O)O)c2oc1=O
InChIInChI=1S/C13H10O6/c1-3-6-10(14)9-8(18-2)5-4-7(12(15)16)11(9)19-13(6)17/h3-5,14H,1H2,2H3,(H,15,16)
InChIKeyKBNAHYMLFHGJTP-UHFFFAOYSA-N
XLogP1.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.85
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-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 87272074
2-ethenyl-3,4-dihydroxybenzoic acid
CID 176903031
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
4,8-dimethoxynaphthalene-1,5-dicarboxamide
CID 100971321
4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
CID 130407749
4-methoxy-2-(2-methoxyethyl)-1,3-benzoxazole-7-carboxylic acid
CID 70126365

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid?
The IUPAC name of 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid (CID 174454276) is 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid.
What is the SMILES notation for 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid?
The canonical SMILES for 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid is C=Cc1c(O)c2c(OC)ccc(C(=O)O)c2oc1=O.
What is the InChIKey of 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid?
The InChIKey is KBNAHYMLFHGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-3-6-10(14)9-8(18-2)5-4-7(12(15)16)11(9)19-13(6)17/h3-5,14H,1H2,2H3,(H,15,16).
What are the key properties of 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid?
3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid has a molecular weight of 262.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-hydroxy-5-methoxy-2-oxochromene-8-carboxylic acid is sourced from PubChem (CID 174454276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).