3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid

C19H16O6 — CID 54687528

IUPAC3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H16O6/c1-24-12-8-6-11(7-9-12)14(10-16(20)21)17-18(22)13-4-2-3-5-15(13)25-19(17)23/h2-9,14,22H,10H2,1H3,(H,20,21)
InChIKeyFAEAJGNFHUTMPK-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.11
Rot. Bonds5

About 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid

3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 54687528) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
PubChem CID54687528
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H16O6/c1-24-12-8-6-11(7-9-12)14(10-16(20)21)17-18(22)13-4-2-3-5-15(13)25-19(17)23/h2-9,14,22H,10H2,1H3,(H,20,21)
InChIKeyFAEAJGNFHUTMPK-UHFFFAOYSA-N
XLogP3.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.11
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

4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
CID 87271574
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid (CID 54687528) is 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is FAEAJGNFHUTMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-24-12-8-6-11(7-9-12)14(10-16(20)21)17-18(22)13-4-2-3-5-15(13)25-19(17)23/h2-9,14,22H,10H2,1H3,(H,20,21).
What are the key properties of 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid?
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 340.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 54687528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).