3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one

C34H47FO2 — CID 134191186

IUPAC3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one
SMILESC=CC1CCC(C2CCC(c3cc4ccc(C5CCC(CCCCC)CC5)c(F)c4c(=O)o3)CC2)CC1
InChIInChI=1S/C34H47FO2/c1-3-5-6-7-24-10-14-27(15-11-24)30-21-20-29-22-31(37-34(36)32(29)33(30)35)28-18-16-26(17-19-28)25-12-8-23(4-2)9-13-25/h4,20-28H,2-3,5-19H2,1H3
InChIKeyQLCBXORFNWTKPV-UHFFFAOYSA-N
MW506.75 g/mol
LogP10.05
Rot. Bonds8

About 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one

3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one (PubChem CID 134191186) has the molecular formula C34H47FO2 and a molecular weight of 506.75 g/mol. Its IUPAC name is 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one.

Molecular Properties

Compound Name3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one
PubChem CID134191186
Molecular FormulaC34H47FO2
Molecular Weight506.75 g/mol
Exact Mass506.36
IUPAC Name3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one
SMILESC=CC1CCC(C2CCC(c3cc4ccc(C5CCC(CCCCC)CC5)c(F)c4c(=O)o3)CC2)CC1
InChIInChI=1S/C34H47FO2/c1-3-5-6-7-24-10-14-27(15-11-24)30-21-20-29-22-31(37-34(36)32(29)33(30)35)28-18-16-26(17-19-28)25-12-8-23(4-2)9-13-25/h4,20-28H,2-3,5-19H2,1H3
InChIKeyQLCBXORFNWTKPV-UHFFFAOYSA-N
XLogP10.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
CID 134190793
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
1,2,8-trifluoro-7-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene
CID 22384550
1,8-difluoro-2-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-prop-2-enoxynaphthalene
CID 22383941
1-fluoro-2-(4-pentylcyclohexyl)-6-prop-2-enoxynaphthalene
CID 139862915
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
2-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-6-propylnaphthalene
CID 139862821
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-prop-2-enoxynaphthalene
CID 70229900
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one?
The IUPAC name of 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one (CID 134191186) is 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one.
What is the SMILES notation for 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one?
The canonical SMILES for 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one is C=CC1CCC(C2CCC(c3cc4ccc(C5CCC(CCCCC)CC5)c(F)c4c(=O)o3)CC2)CC1.
What is the InChIKey of 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one?
The InChIKey is QLCBXORFNWTKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FO2/c1-3-5-6-7-24-10-14-27(15-11-24)30-21-20-29-22-31(37-34(36)32(29)33(30)35)28-18-16-26(17-19-28)25-12-8-23(4-2)9-13-25/h4,20-28H,2-3,5-19H2,1H3.
What are the key properties of 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one?
3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one has a molecular weight of 506.75 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one is sourced from PubChem (CID 134191186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).