7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one

C25H31FO3 — CID 134190713

IUPAC7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
SMILESC=CCC/C=C/CCC1CCC(c2cc3ccc(OCC)c(F)c3c(=O)o2)CC1
InChIInChI=1S/C25H31FO3/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)22-17-20-15-16-21(28-4-2)24(26)23(20)25(27)29-22/h3,7-8,15-19H,1,4-6,9-14H2,2H3/b8-7+
InChIKeyVZDBOXUXIFQBSO-BQYQJAHWSA-N
MW398.52 g/mol
LogP6.91
Rot. Bonds9

About 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one

7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one (PubChem CID 134190713) has the molecular formula C25H31FO3 and a molecular weight of 398.52 g/mol. Its IUPAC name is 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one.

Molecular Properties

Compound Name7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
PubChem CID134190713
Molecular FormulaC25H31FO3
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Name7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
SMILESC=CCC/C=C/CCC1CCC(c2cc3ccc(OCC)c(F)c3c(=O)o2)CC1
InChIInChI=1S/C25H31FO3/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)22-17-20-15-16-21(28-4-2)24(26)23(20)25(27)29-22/h3,7-8,15-19H,1,4-6,9-14H2,2H3/b8-7+
InChIKeyVZDBOXUXIFQBSO-BQYQJAHWSA-N
XLogP6.91
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-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

Related Compounds

7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
CID 134190699
7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one
CID 134190990
3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one
CID 134191186
3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one
CID 134191224
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
CID 134190793
7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
CID 134190591
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one
CID 134190975
6-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-2-ethoxy-1-fluoronaphthalene
CID 139862840

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
The IUPAC name of 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one (CID 134190713) is 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one.
What is the SMILES notation for 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
The canonical SMILES for 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one is C=CCC/C=C/CCC1CCC(c2cc3ccc(OCC)c(F)c3c(=O)o2)CC1.
What is the InChIKey of 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
The InChIKey is VZDBOXUXIFQBSO-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H31FO3/c1-3-5-6-7-8-9-10-18-11-13-19(14-12-18)22-17-20-15-16-21(28-4-2)24(26)23(20)25(27)29-22/h3,7-8,15-19H,1,4-6,9-14H2,2H3/b8-7+.
What are the key properties of 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one has a molecular weight of 398.52 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one is sourced from PubChem (CID 134190713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).