3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one

C35H36F2O3 — CID 134191224

IUPAC3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one
SMILESC=CCCc1ccc(C2CCC(c3cc4ccc(OCc5ccc(CCC)cc5)c(F)c4c(=O)o3)CC2)cc1F
InChIInChI=1S/C35H36F2O3/c1-3-5-7-26-14-17-28(20-30(26)36)25-12-15-27(16-13-25)32-21-29-18-19-31(34(37)33(29)35(38)40-32)39-22-24-10-8-23(6-4-2)9-11-24/h3,8-11,14,17-21,25,27H,1,4-7,12-13,15-16,22H2,2H3
InChIKeyXADHKULNXGMOAW-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.16
Rot. Bonds10

About 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one

3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one (PubChem CID 134191224) has the molecular formula C35H36F2O3 and a molecular weight of 542.67 g/mol. Its IUPAC name is 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one.

Molecular Properties

Compound Name3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one
PubChem CID134191224
Molecular FormulaC35H36F2O3
Molecular Weight542.67 g/mol
Exact Mass542.26
IUPAC Name3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one
SMILESC=CCCc1ccc(C2CCC(c3cc4ccc(OCc5ccc(CCC)cc5)c(F)c4c(=O)o3)CC2)cc1F
InChIInChI=1S/C35H36F2O3/c1-3-5-7-26-14-17-28(20-30(26)36)25-12-15-27(16-13-25)32-21-29-18-19-31(34(37)33(29)35(38)40-32)39-22-24-10-8-23(6-4-2)9-11-24/h3,8-11,14,17-21,25,27H,1,4-7,12-13,15-16,22H2,2H3
InChIKeyXADHKULNXGMOAW-UHFFFAOYSA-N
XLogP9.16
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one with MolForge

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Related Compounds

7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
CID 134190699
7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
CID 134190713
3-[2-(4-but-3-enylphenyl)ethyl]-8-fluoro-7-propoxyisochromen-1-one
CID 134190782
7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one
CID 134190929
2-[[4-(4-but-3-enyl-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967578
1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
7-but-3-enoxy-3-(3-ethoxypropyl)-8-fluoroisochromen-1-one
CID 134190591
1-[4-[(E)-2-[4-(4-but-3-enylphenyl)cyclohexyl]ethenyl]cyclohexyl]-4-butoxy-2,3-difluorobenzene
CID 154607293
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 154607190
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one
CID 134191072

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one?
The IUPAC name of 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one (CID 134191224) is 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one.
What is the SMILES notation for 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one?
The canonical SMILES for 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one is C=CCCc1ccc(C2CCC(c3cc4ccc(OCc5ccc(CCC)cc5)c(F)c4c(=O)o3)CC2)cc1F.
What is the InChIKey of 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one?
The InChIKey is XADHKULNXGMOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2O3/c1-3-5-7-26-14-17-28(20-30(26)36)25-12-15-27(16-13-25)32-21-29-18-19-31(34(37)33(29)35(38)40-32)39-22-24-10-8-23(6-4-2)9-11-24/h3,8-11,14,17-21,25,27H,1,4-7,12-13,15-16,22H2,2H3.
What are the key properties of 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one?
3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one has a molecular weight of 542.67 g/mol, XLogP of 9.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one is sourced from PubChem (CID 134191224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).