3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one

C19H16O4 — CID 56594089

IUPAC3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C19H16O4/c1-12-3-5-14(6-4-12)17-10-15-9-16(22-11-13(2)20)7-8-18(15)23-19(17)21/h3-10H,11H2,1-2H3
InChIKeyDUIUWPGAKIPAND-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one

3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one (PubChem CID 56594089) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one
PubChem CID56594089
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIInChI=1S/C19H16O4/c1-12-3-5-14(6-4-12)17-10-15-9-16(22-11-13(2)20)7-8-18(15)23-19(17)21/h3-10H,11H2,1-2H3
InChIKeyDUIUWPGAKIPAND-UHFFFAOYSA-N
XLogP3.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
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 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one?
The IUPAC name of 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one (CID 56594089) is 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one.
What is the SMILES notation for 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one?
The canonical SMILES for 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one is CC(=O)COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1.
What is the InChIKey of 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one?
The InChIKey is DUIUWPGAKIPAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-12-3-5-14(6-4-12)17-10-15-9-16(22-11-13(2)20)7-8-18(15)23-19(17)21/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one?
3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one has a molecular weight of 308.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-6-(2-oxopropoxy)chromen-2-one is sourced from PubChem (CID 56594089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).