6-chloro-4-ethyl-7-phenacyloxychromen-2-one

C19H15ClO4 — CID 4914995

IUPAC6-chloro-4-ethyl-7-phenacyloxychromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C19H15ClO4/c1-2-12-8-19(22)24-17-10-18(15(20)9-14(12)17)23-11-16(21)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyZQTLUGVDFJTOCC-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.27
Rot. Bonds5

About 6-chloro-4-ethyl-7-phenacyloxychromen-2-one

6-chloro-4-ethyl-7-phenacyloxychromen-2-one (PubChem CID 4914995) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is 6-chloro-4-ethyl-7-phenacyloxychromen-2-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-7-phenacyloxychromen-2-one
PubChem CID4914995
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name6-chloro-4-ethyl-7-phenacyloxychromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)c3ccccc3)c(Cl)cc12
InChIInChI=1S/C19H15ClO4/c1-2-12-8-19(22)24-17-10-18(15(20)9-14(12)17)23-11-16(21)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyZQTLUGVDFJTOCC-UHFFFAOYSA-N
XLogP4.27
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-4-ethyl-7-phenacyloxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(4-methylphenyl)acetamide
CID 2207766
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 3766898
(6-chloro-4-ethyl-2-oxochromen-7-yl) benzenesulfonate
CID 2292434
6-chloro-4-ethyl-7-[(1R)-1-phenylethoxy]chromen-2-one
CID 7375637
6-chloro-4-ethyl-7-(1-phenylethoxy)chromen-2-one
CID 2917581
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
(4-ethyl-6-hydroxy-2-oxochromen-7-yl) benzoate
CID 176776956

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-7-phenacyloxychromen-2-one?
The IUPAC name of 6-chloro-4-ethyl-7-phenacyloxychromen-2-one (CID 4914995) is 6-chloro-4-ethyl-7-phenacyloxychromen-2-one.
What is the SMILES notation for 6-chloro-4-ethyl-7-phenacyloxychromen-2-one?
The canonical SMILES for 6-chloro-4-ethyl-7-phenacyloxychromen-2-one is CCc1cc(=O)oc2cc(OCC(=O)c3ccccc3)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-ethyl-7-phenacyloxychromen-2-one?
The InChIKey is ZQTLUGVDFJTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-2-12-8-19(22)24-17-10-18(15(20)9-14(12)17)23-11-16(21)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of 6-chloro-4-ethyl-7-phenacyloxychromen-2-one?
6-chloro-4-ethyl-7-phenacyloxychromen-2-one has a molecular weight of 342.78 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-7-phenacyloxychromen-2-one is sourced from PubChem (CID 4914995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).