4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one

C19H18O3 — CID 10063036

IUPAC4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one
SMILESCC[C@@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O
InChIInChI=1S/C19H18O3/c1-3-14(13-9-5-4-6-10-13)17-18(21-2)15-11-7-8-12-16(15)22-19(17)20/h4-12,14H,3H2,1-2H3/t14-/m0/s1
InChIKeyKPEHKYBVRDXSBF-AWEZNQCLSA-N
MW294.35 g/mol
LogP4.34
Rot. Bonds4

About 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one

4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one (PubChem CID 10063036) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one.

Molecular Properties

Compound Name4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one
PubChem CID10063036
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one
SMILESCC[C@@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O
InChIInChI=1S/C19H18O3/c1-3-14(13-9-5-4-6-10-13)17-18(21-2)15-11-7-8-12-16(15)22-19(17)20/h4-12,14H,3H2,1-2H3/t14-/m0/s1
InChIKeyKPEHKYBVRDXSBF-AWEZNQCLSA-N
XLogP4.34
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one?
The IUPAC name of 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one (CID 10063036) is 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one.
What is the SMILES notation for 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one?
The canonical SMILES for 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one is CC[C@@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O.
What is the InChIKey of 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one?
The InChIKey is KPEHKYBVRDXSBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18O3/c1-3-14(13-9-5-4-6-10-13)17-18(21-2)15-11-7-8-12-16(15)22-19(17)20/h4-12,14H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one?
4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one has a molecular weight of 294.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one is sourced from PubChem (CID 10063036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).