3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one

C23H17FO3 — CID 127034731

IUPAC3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3ccc(OCc4cccc(F)c4)cc3)cc2c1
InChIInChI=1S/C23H17FO3/c1-15-5-10-22-18(11-15)13-21(23(25)27-22)17-6-8-20(9-7-17)26-14-16-3-2-4-19(24)12-16/h2-13H,14H2,1H3
InChIKeyVDUYWEMWRBGSMX-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.49
Rot. Bonds4

About 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one

3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one (PubChem CID 127034731) has the molecular formula C23H17FO3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one.

Molecular Properties

Compound Name3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one
PubChem CID127034731
Molecular FormulaC23H17FO3
Molecular Weight360.38 g/mol
Exact Mass360.12
IUPAC Name3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3ccc(OCc4cccc(F)c4)cc3)cc2c1
InChIInChI=1S/C23H17FO3/c1-15-5-10-22-18(11-15)13-21(23(25)27-22)17-6-8-20(9-7-17)26-14-16-3-2-4-19(24)12-16/h2-13H,14H2,1H3
InChIKeyVDUYWEMWRBGSMX-UHFFFAOYSA-N
XLogP5.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.49
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-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one?
The IUPAC name of 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one (CID 127034731) is 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one.
What is the SMILES notation for 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one?
The canonical SMILES for 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one is Cc1ccc2oc(=O)c(-c3ccc(OCc4cccc(F)c4)cc3)cc2c1.
What is the InChIKey of 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one?
The InChIKey is VDUYWEMWRBGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO3/c1-15-5-10-22-18(11-15)13-21(23(25)27-22)17-6-8-20(9-7-17)26-14-16-3-2-4-19(24)12-16/h2-13H,14H2,1H3.
What are the key properties of 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one?
3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one has a molecular weight of 360.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluorophenyl)methoxy]phenyl]-6-methylchromen-2-one is sourced from PubChem (CID 127034731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).