(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate

C32H42FNO3 — CID 67884566

IUPAC(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C32H42FNO3/c1-2-3-4-5-6-7-8-12-25-13-9-10-14-26(25)15-11-22-36-29-19-16-27(17-20-29)32(35)37-30-21-18-28(24-34)31(33)23-30/h16-21,23,25-26H,2-15,22H2,1H3
InChIKeyDVVIBTPLHPAOHI-UHFFFAOYSA-N
MW507.69 g/mol
LogP9.02
Rot. Bonds15

About (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate

(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate (PubChem CID 67884566) has the molecular formula C32H42FNO3 and a molecular weight of 507.69 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
PubChem CID67884566
Molecular FormulaC32H42FNO3
Molecular Weight507.69 g/mol
Exact Mass507.31
IUPAC Name(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C32H42FNO3/c1-2-3-4-5-6-7-8-12-25-13-9-10-14-26(25)15-11-22-36-29-19-16-27(17-20-29)32(35)37-30-21-18-28(24-34)31(33)23-30/h16-21,23,25-26H,2-15,22H2,1H3
InChIKeyDVVIBTPLHPAOHI-UHFFFAOYSA-N
XLogP9.02
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
(4-methylphenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884616
(4-octylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884749
(4-propylphenyl) 4-[3-(2-heptylcyclohexyl)propoxy]benzoate
CID 67884549

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate (CID 67884566) is (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate is CCCCCCCCCC1CCCCC1CCCOc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate?
The InChIKey is DVVIBTPLHPAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FNO3/c1-2-3-4-5-6-7-8-12-25-13-9-10-14-26(25)15-11-22-36-29-19-16-27(17-20-29)32(35)37-30-21-18-28(24-34)31(33)23-30/h16-21,23,25-26H,2-15,22H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate?
(4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate has a molecular weight of 507.69 g/mol, XLogP of 9.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-[3-(2-nonylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 67884566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).