3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one

C19H16O3 — CID 3347421

IUPAC3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one
SMILESCc1ccc(C(=O)Cc2cc3ccccc3oc2=O)c(C)c1
InChIInChI=1S/C19H16O3/c1-12-7-8-16(13(2)9-12)17(20)11-15-10-14-5-3-4-6-18(14)22-19(15)21/h3-10H,11H2,1-2H3
InChIKeyYVJRCGHZPYNPNK-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.84
Rot. Bonds3

About 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one

3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one (PubChem CID 3347421) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one
PubChem CID3347421
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one
SMILESCc1ccc(C(=O)Cc2cc3ccccc3oc2=O)c(C)c1
InChIInChI=1S/C19H16O3/c1-12-7-8-16(13(2)9-12)17(20)11-15-10-14-5-3-4-6-18(14)22-19(15)21/h3-10H,11H2,1-2H3
InChIKeyYVJRCGHZPYNPNK-UHFFFAOYSA-N
XLogP3.84
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.84
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 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one?
The IUPAC name of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one (CID 3347421) is 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one.
What is the SMILES notation for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one?
The canonical SMILES for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one is Cc1ccc(C(=O)Cc2cc3ccccc3oc2=O)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one?
The InChIKey is YVJRCGHZPYNPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-12-7-8-16(13(2)9-12)17(20)11-15-10-14-5-3-4-6-18(14)22-19(15)21/h3-10H,11H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one?
3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one has a molecular weight of 292.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenyl)-2-oxoethyl]chromen-2-one is sourced from PubChem (CID 3347421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).