4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one

C25H19FO4 — CID 6540242

IUPAC4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(/C=C/c4ccc(F)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H19FO4/c1-28-20-13-22(29-2)25-21(15-24(27)30-23(25)14-20)18-5-3-4-17(12-18)7-6-16-8-10-19(26)11-9-16/h3-15H,1-2H3/b7-6+
InChIKeyYIOIOVSPFCJEFK-VOTSOKGWSA-N
MW402.42 g/mol
LogP5.79
Rot. Bonds5

About 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one

4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one (PubChem CID 6540242) has the molecular formula C25H19FO4 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one
PubChem CID6540242
Molecular FormulaC25H19FO4
Molecular Weight402.42 g/mol
Exact Mass402.13
IUPAC Name4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(/C=C/c4ccc(F)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H19FO4/c1-28-20-13-22(29-2)25-21(15-24(27)30-23(25)14-20)18-5-3-4-17(12-18)7-6-16-8-10-19(26)11-9-16/h3-15H,1-2H3/b7-6+
InChIKeyYIOIOVSPFCJEFK-VOTSOKGWSA-N
XLogP5.79
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one (CID 6540242) is 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(-c3cccc(/C=C/c4ccc(F)cc4)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one?
The InChIKey is YIOIOVSPFCJEFK-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H19FO4/c1-28-20-13-22(29-2)25-21(15-24(27)30-23(25)14-20)18-5-3-4-17(12-18)7-6-16-8-10-19(26)11-9-16/h3-15H,1-2H3/b7-6+.
What are the key properties of 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one?
4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one has a molecular weight of 402.42 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 6540242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).