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

C23H23FO2 — CID 134191064

IUPAC8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
SMILESCCCc1cc2ccc(C/C=C/Cc3ccc(C)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C23H23FO2/c1-3-6-20-15-19-14-13-18(22(24)21(19)23(25)26-20)8-5-4-7-17-11-9-16(2)10-12-17/h4-5,9-15H,3,6-8H2,1-2H3/b5-4+
InChIKeyCVORGAZJQLYIRP-SNAWJCMRSA-N
MW350.43 g/mol
LogP5.53
Rot. Bonds6

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

8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one (PubChem CID 134191064) has the molecular formula C23H23FO2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
PubChem CID134191064
Molecular FormulaC23H23FO2
Molecular Weight350.43 g/mol
Exact Mass350.17
IUPAC Name8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
SMILESCCCc1cc2ccc(C/C=C/Cc3ccc(C)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C23H23FO2/c1-3-6-20-15-19-14-13-18(22(24)21(19)23(25)26-20)8-5-4-7-17-11-9-16(2)10-12-17/h4-5,9-15H,3,6-8H2,1-2H3/b5-4+
InChIKeyCVORGAZJQLYIRP-SNAWJCMRSA-N
XLogP5.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-[(E)-4-(2-fluoro-4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one
CID 134191086
3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one
CID 134191072
8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one
CID 134191167
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
8-fluoro-3-methyl-7-[2-(4-undecylphenyl)ethyl]isochromen-1-one
CID 134190857
7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one
CID 134190929
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
CID 134191179
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
8-fluoro-7-[(E)-pent-3-enoxy]-3-pentylisochromen-1-one
CID 134190523

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
The IUPAC name of 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one (CID 134191064) is 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one.
What is the SMILES notation for 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
The canonical SMILES for 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one is CCCc1cc2ccc(C/C=C/Cc3ccc(C)cc3)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
The InChIKey is CVORGAZJQLYIRP-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H23FO2/c1-3-6-20-15-19-14-13-18(22(24)21(19)23(25)26-20)8-5-4-7-17-11-9-16(2)10-12-17/h4-5,9-15H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of 8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one?
8-fluoro-7-[(E)-4-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one has a molecular weight of 350.43 g/mol, XLogP of 5.53, 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-(4-methylphenyl)but-2-enyl]-3-propylisochromen-1-one is sourced from PubChem (CID 134191064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).