7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one

C22H14ClFO3 — CID 2235023

IUPAC7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3Cl)cc2o1
InChIInChI=1S/C22H14ClFO3/c23-20-10-16(24)7-6-15(20)13-26-17-8-9-18-19(14-4-2-1-3-5-14)12-22(25)27-21(18)11-17/h1-12H,13H2
InChIKeyGNSDVQDXDOERIR-UHFFFAOYSA-N
MW380.80 g/mol
LogP5.83
Rot. Bonds4

About 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one

7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one (PubChem CID 2235023) has the molecular formula C22H14ClFO3 and a molecular weight of 380.80 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one
PubChem CID2235023
Molecular FormulaC22H14ClFO3
Molecular Weight380.80 g/mol
Exact Mass380.06
IUPAC Name7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3Cl)cc2o1
InChIInChI=1S/C22H14ClFO3/c23-20-10-16(24)7-6-15(20)13-26-17-8-9-18-19(14-4-2-1-3-5-14)12-22(25)27-21(18)11-17/h1-12H,13H2
InChIKeyGNSDVQDXDOERIR-UHFFFAOYSA-N
XLogP5.83
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.83
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 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one (CID 2235023) is 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one is O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3Cl)cc2o1.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one?
The InChIKey is GNSDVQDXDOERIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFO3/c23-20-10-16(24)7-6-15(20)13-26-17-8-9-18-19(14-4-2-1-3-5-14)12-22(25)27-21(18)11-17/h1-12H,13H2.
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one?
7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one has a molecular weight of 380.80 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one is sourced from PubChem (CID 2235023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).