[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate

C37H52F2O3 — CID 54225781

IUPAC[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC=CC3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C37H52F2O3/c1-3-5-7-8-9-10-14-28-41-34-27-26-33(35(38)36(34)39)37(40)42-32-24-22-31(23-25-32)17-13-12-16-30-20-18-29(19-21-30)15-11-6-4-2/h12,16,22-27,29-30H,3-11,13-15,17-21,28H2,1-2H3
InChIKeyQFTMCHGBIOCNSB-UHFFFAOYSA-N
MW582.82 g/mol
LogP11.19
Rot. Bonds19

About [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate

[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate (PubChem CID 54225781) has the molecular formula C37H52F2O3 and a molecular weight of 582.82 g/mol. Its IUPAC name is [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
PubChem CID54225781
Molecular FormulaC37H52F2O3
Molecular Weight582.82 g/mol
Exact Mass582.39
IUPAC Name[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC=CC3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C37H52F2O3/c1-3-5-7-8-9-10-14-28-41-34-27-26-33(35(38)36(34)39)37(40)42-32-24-22-31(23-25-32)17-13-12-16-30-20-18-29(19-21-30)15-11-6-4-2/h12,16,22-27,29-30H,3-11,13-15,17-21,28H2,1-2H3
InChIKeyQFTMCHGBIOCNSB-UHFFFAOYSA-N
XLogP11.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.82
LogP ≤ 511.19
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
CID 139775833
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
2,3-difluoro-1-[3-(4-pentylcyclohexyl)prop-2-enoxy]-4-propoxybenzene
CID 57031515
[4-[2-[4-[(E)-hept-1-enyl]cyclohexyl]ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67912868
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
2,3-difluoro-1-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417292

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate?
The IUPAC name of [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate (CID 54225781) is [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate.
What is the SMILES notation for [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate?
The canonical SMILES for [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC=CC3CCC(CCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate?
The InChIKey is QFTMCHGBIOCNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F2O3/c1-3-5-7-8-9-10-14-28-41-34-27-26-33(35(38)36(34)39)37(40)42-32-24-22-31(23-25-32)17-13-12-16-30-20-18-29(19-21-30)15-11-6-4-2/h12,16,22-27,29-30H,3-11,13-15,17-21,28H2,1-2H3.
What are the key properties of [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate?
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate has a molecular weight of 582.82 g/mol, XLogP of 11.19, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate is sourced from PubChem (CID 54225781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).