4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one

C19H16O5 — CID 54682146

IUPAC4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one
SMILESCC(=O)CC(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3
InChIKeyRRZWAMPDGRWRPF-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.32
Rot. Bonds4

About 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one

4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one (PubChem CID 54682146) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one
PubChem CID54682146
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one
SMILESCC(=O)CC(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3
InChIKeyRRZWAMPDGRWRPF-UHFFFAOYSA-N
XLogP3.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one (CID 54682146) is 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one is CC(=O)CC(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one?
The InChIKey is RRZWAMPDGRWRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one?
4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one has a molecular weight of 324.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxyphenyl)-3-oxobutyl]chromen-2-one is sourced from PubChem (CID 54682146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).