8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one

C23H22F2O2 — CID 134191086

IUPAC8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
SMILESCCCc1cc2ccc(C/C=C/Cc3ccc(C)cc3F)c(F)c2c(=O)o1
InChIInChI=1S/C23H22F2O2/c1-3-6-19-14-18-12-11-17(22(25)21(18)23(26)27-19)8-5-4-7-16-10-9-15(2)13-20(16)24/h4-5,9-14H,3,6-8H2,1-2H3/b5-4+
InChIKeyZDKKBMWCHOYQAD-SNAWJCMRSA-N
MW368.42 g/mol
LogP5.67
Rot. Bonds6

About 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one

8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one (PubChem CID 134191086) has the molecular formula C23H22F2O2 and a molecular weight of 368.42 g/mol. Its IUPAC name is 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
PubChem CID134191086
Molecular FormulaC23H22F2O2
Molecular Weight368.42 g/mol
Exact Mass368.16
IUPAC Name8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
SMILESCCCc1cc2ccc(C/C=C/Cc3ccc(C)cc3F)c(F)c2c(=O)o1
InChIInChI=1S/C23H22F2O2/c1-3-6-19-14-18-12-11-17(22(25)21(18)23(26)27-19)8-5-4-7-16-10-9-15(2)13-20(16)24/h4-5,9-14H,3,6-8H2,1-2H3/b5-4+
InChIKeyZDKKBMWCHOYQAD-SNAWJCMRSA-N
XLogP5.67
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
The IUPAC name of 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one (CID 134191086) is 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one.
What is the SMILES notation for 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
The canonical SMILES for 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one is CCCc1cc2ccc(C/C=C/Cc3ccc(C)cc3F)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
The InChIKey is ZDKKBMWCHOYQAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H22F2O2/c1-3-6-19-14-18-12-11-17(22(25)21(18)23(26)27-19)8-5-4-7-16-10-9-15(2)13-20(16)24/h4-5,9-14H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one has a molecular weight of 368.42 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one is sourced from PubChem (CID 134191086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).