3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid

C12H8O6 — CID 66746700

IUPAC3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(=O)c2c(O)cc(O)cc2o1
InChIInChI=1S/C12H8O6/c13-6-3-8(14)12-9(15)5-7(1-2-11(16)17)18-10(12)4-6/h1-5,13-14H,(H,16,17)
InChIKeyFYKNAKSBWANSLS-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.30
Rot. Bonds2

About 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid

3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid (PubChem CID 66746700) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid
PubChem CID66746700
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(=O)c2c(O)cc(O)cc2o1
InChIInChI=1S/C12H8O6/c13-6-3-8(14)12-9(15)5-7(1-2-11(16)17)18-10(12)4-6/h1-5,13-14H,(H,16,17)
InChIKeyFYKNAKSBWANSLS-UHFFFAOYSA-N
XLogP1.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid (CID 66746700) is 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid is O=C(O)C=Cc1cc(=O)c2c(O)cc(O)cc2o1.
What is the InChIKey of 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid?
The InChIKey is FYKNAKSBWANSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c13-6-3-8(14)12-9(15)5-7(1-2-11(16)17)18-10(12)4-6/h1-5,13-14H,(H,16,17).
What are the key properties of 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid?
3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid has a molecular weight of 248.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dihydroxy-4-oxochromen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 66746700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).