6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene

C36H55F3O — CID 90437415

IUPAC6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene
SMILESCCCCCC[C@H]1CCC(C2CCC(CCC3=CCC([C@@H]4C=C[C@H](OCCCC)CC4)C(F)=C3F)CC2)C=C1F
InChIInChI=1S/C36H55F3O/c1-3-5-7-8-9-29-16-17-31(25-34(29)37)27-13-10-26(11-14-27)12-15-30-20-23-33(36(39)35(30)38)28-18-21-32(22-19-28)40-24-6-4-2/h18,20-21,25-29,31-33H,3-17,19,22-24H2,1-2H3/t26?,27?,28-,29+,31?,32+,33?/m1/s1
InChIKeyZDQCJVZGDWTRKT-KCSKKUKUSA-N
MW560.83 g/mol
LogP11.67
Rot. Bonds14

About 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene

6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene (PubChem CID 90437415) has the molecular formula C36H55F3O and a molecular weight of 560.83 g/mol. Its IUPAC name is 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene
PubChem CID90437415
Molecular FormulaC36H55F3O
Molecular Weight560.83 g/mol
Exact Mass560.42
IUPAC Name6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene
SMILESCCCCCC[C@H]1CCC(C2CCC(CCC3=CCC([C@@H]4C=C[C@H](OCCCC)CC4)C(F)=C3F)CC2)C=C1F
InChIInChI=1S/C36H55F3O/c1-3-5-7-8-9-29-16-17-31(25-34(29)37)27-13-10-26(11-14-27)12-15-30-20-23-33(36(39)35(30)38)28-18-21-32(22-19-28)40-24-6-4-2/h18,20-21,25-29,31-33H,3-17,19,22-24H2,1-2H3/t26?,27?,28-,29+,31?,32+,33?/m1/s1
InChIKeyZDQCJVZGDWTRKT-KCSKKUKUSA-N
XLogP11.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene?
The IUPAC name of 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene (CID 90437415) is 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene?
The canonical SMILES for 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene is CCCCCC[C@H]1CCC(C2CCC(CCC3=CCC([C@@H]4C=C[C@H](OCCCC)CC4)C(F)=C3F)CC2)C=C1F.
What is the InChIKey of 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene?
The InChIKey is ZDQCJVZGDWTRKT-KCSKKUKUSA-N. The full InChI is InChI=1S/C36H55F3O/c1-3-5-7-8-9-29-16-17-31(25-34(29)37)27-13-10-26(11-14-27)12-15-30-20-23-33(36(39)35(30)38)28-18-21-32(22-19-28)40-24-6-4-2/h18,20-21,25-29,31-33H,3-17,19,22-24H2,1-2H3/t26?,27?,28-,29+,31?,32+,33?/m1/s1.
What are the key properties of 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene?
6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene has a molecular weight of 560.83 g/mol, XLogP of 11.67, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,4R)-4-butoxycyclohex-2-en-1-yl]-1,2-difluoro-3-[2-[4-[(4S)-3-fluoro-4-hexylcyclohex-2-en-1-yl]cyclohexyl]ethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 90437415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).