4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one

C19H18O4 — CID 54680110

IUPAC4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O
InChIInChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3
InChIKeyCCPGCKQLIHGSCJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.05
Rot. Bonds4

About 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one

4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one (PubChem CID 54680110) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one
PubChem CID54680110
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one
SMILESCCC(c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O
InChIInChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3
InChIKeyCCPGCKQLIHGSCJ-UHFFFAOYSA-N
XLogP4.05
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
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-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one?
The IUPAC name of 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one (CID 54680110) is 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one is CCC(c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O.
What is the InChIKey of 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one?
The InChIKey is CCPGCKQLIHGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3.
What are the key properties of 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one?
4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one has a molecular weight of 310.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-3-(1-phenylpropyl)chromen-2-one is sourced from PubChem (CID 54680110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).