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

C39H56F2O3 — CID 67857417

IUPAC[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C39H56F2O3/c1-3-5-7-8-9-10-11-12-16-30-43-36-29-28-35(37(40)38(36)41)39(42)44-34-26-24-33(25-27-34)19-15-14-18-32-22-20-31(21-23-32)17-13-6-4-2/h14,18,24-29,31-32H,3-13,15-17,19-23,30H2,1-2H3/b18-14+
InChIKeyRVUFVFCZWPDSPR-NBVRZTHBSA-N
MW610.87 g/mol
LogP11.97
Rot. Bonds21

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

[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate (PubChem CID 67857417) has the molecular formula C39H56F2O3 and a molecular weight of 610.87 g/mol. Its IUPAC name is [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
PubChem CID67857417
Molecular FormulaC39H56F2O3
Molecular Weight610.87 g/mol
Exact Mass610.42
IUPAC Name[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C39H56F2O3/c1-3-5-7-8-9-10-11-12-16-30-43-36-29-28-35(37(40)38(36)41)39(42)44-34-26-24-33(25-27-34)19-15-14-18-32-22-20-31(21-23-32)17-13-6-4-2/h14,18,24-29,31-32H,3-13,15-17,19-23,30H2,1-2H3/b18-14+
InChIKeyRVUFVFCZWPDSPR-NBVRZTHBSA-N
XLogP11.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 511.97
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-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
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-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
CID 139775833
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
[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-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate?
The IUPAC name of [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate (CID 67857417) is [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate.
What is the SMILES notation for [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate?
The canonical SMILES for [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate?
The InChIKey is RVUFVFCZWPDSPR-NBVRZTHBSA-N. The full InChI is InChI=1S/C39H56F2O3/c1-3-5-7-8-9-10-11-12-16-30-43-36-29-28-35(37(40)38(36)41)39(42)44-34-26-24-33(25-27-34)19-15-14-18-32-22-20-31(21-23-32)17-13-6-4-2/h14,18,24-29,31-32H,3-13,15-17,19-23,30H2,1-2H3/b18-14+.
What are the key properties of [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate?
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate has a molecular weight of 610.87 g/mol, XLogP of 11.97, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate is sourced from PubChem (CID 67857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).