4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one

C19H16ClFO3 — CID 167498727

IUPAC4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one
SMILESCCOC(C)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C19H16ClFO3/c1-3-23-11(2)12-4-6-15-16(10-19(22)24-18(15)8-12)14-7-5-13(21)9-17(14)20/h4-11H,3H2,1-2H3
InChIKeyATEHKLZWKAIDLC-UHFFFAOYSA-N
MW346.79 g/mol
LogP5.35
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one

4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one (PubChem CID 167498727) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one
PubChem CID167498727
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one
SMILESCCOC(C)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C19H16ClFO3/c1-3-23-11(2)12-4-6-15-16(10-19(22)24-18(15)8-12)14-7-5-13(21)9-17(14)20/h4-11H,3H2,1-2H3
InChIKeyATEHKLZWKAIDLC-UHFFFAOYSA-N
XLogP5.35
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.79
LogP ≤ 55.35
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-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one (CID 167498727) is 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one is CCOC(C)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one?
The InChIKey is ATEHKLZWKAIDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-3-23-11(2)12-4-6-15-16(10-19(22)24-18(15)8-12)14-7-5-13(21)9-17(14)20/h4-11H,3H2,1-2H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one?
4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one has a molecular weight of 346.79 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-7-(1-ethoxyethyl)chromen-2-one is sourced from PubChem (CID 167498727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).