4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one

C18H16O4 — CID 54681539

IUPAC4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3
InChIKeyHBAPGROFUGJSGR-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.75
Rot. Bonds3

About 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one

4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one (PubChem CID 54681539) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one.

Molecular Properties

Compound Name4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one
PubChem CID54681539
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3
InChIKeyHBAPGROFUGJSGR-UHFFFAOYSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
The IUPAC name of 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one (CID 54681539) is 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one.
What is the SMILES notation for 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
The canonical SMILES for 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one is CCC(c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
The InChIKey is HBAPGROFUGJSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3.
What are the key properties of 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one?
4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one is sourced from PubChem (CID 54681539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).