(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate

C33H42F2O2 — CID 91358689

IUPAC(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESCC=CCCC1CCC(OC(=O)C2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H42F2O2/c1-3-4-6-9-24-12-18-29(19-13-24)37-33(36)27-16-14-26(15-17-27)28-21-31(34)30(32(35)22-28)20-23(2)25-10-7-5-8-11-25/h3-5,7-8,10-11,21-24,26-27,29H,6,9,12-20H2,1-2H3/t23-,24?,26?,27?,29?/m0/s1
InChIKeyFQZRMVDPXLVHPB-HEZFSWKPSA-N
MW508.69 g/mol
LogP9.04
Rot. Bonds9

About (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate

(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 91358689) has the molecular formula C33H42F2O2 and a molecular weight of 508.69 g/mol. Its IUPAC name is (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
PubChem CID91358689
Molecular FormulaC33H42F2O2
Molecular Weight508.69 g/mol
Exact Mass508.32
IUPAC Name(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
SMILESCC=CCCC1CCC(OC(=O)C2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H42F2O2/c1-3-4-6-9-24-12-18-29(19-13-24)37-33(36)27-16-14-26(15-17-27)28-21-31(34)30(32(35)22-28)20-23(2)25-10-7-5-8-11-25/h3-5,7-8,10-11,21-24,26-27,29H,6,9,12-20H2,1-2H3/t23-,24?,26?,27?,29?/m0/s1
InChIKeyFQZRMVDPXLVHPB-HEZFSWKPSA-N
XLogP9.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 59.04
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

1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698259
1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698580
1,3-difluoro-2-pent-3-enyl-5-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91318136
[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699211
1,3-difluoro-5-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]-2-[(2R)-2-phenylpropyl]benzene
CID 58699300
1,3-difluoro-2-pent-3-enyl-5-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 90787490
4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile
CID 58699075
2-[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl]-1,3-difluoro-5-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzene
CID 58698391
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
2-fluoro-1-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethenyl]-4-[(2S)-2-phenylpropyl]benzene
CID 58699346
5-[4-(4-chlorophenyl)cyclohexyl]-1,3-difluoro-2-[(2R)-2-phenylpropyl]benzene
CID 58698585
2-fluoro-1-pent-3-enyl-4-[4-[2-[4-[(2R)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 91059235

Frequently Asked Questions

What is the IUPAC name of (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate (CID 91358689) is (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is CC=CCCC1CCC(OC(=O)C2CCC(c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)CC2)CC1.
What is the InChIKey of (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is FQZRMVDPXLVHPB-HEZFSWKPSA-N. The full InChI is InChI=1S/C33H42F2O2/c1-3-4-6-9-24-12-18-29(19-13-24)37-33(36)27-16-14-26(15-17-27)28-21-31(34)30(32(35)22-28)20-23(2)25-10-7-5-8-11-25/h3-5,7-8,10-11,21-24,26-27,29H,6,9,12-20H2,1-2H3/t23-,24?,26?,27?,29?/m0/s1.
What are the key properties of (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate?
(4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 508.69 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pent-3-enylcyclohexyl) 4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 91358689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).