(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate

C30H38FNO3 — CID 54147544

IUPAC(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C30H38FNO3/c1-2-3-4-5-6-8-23-10-12-24(13-11-23)9-7-20-34-27-17-14-25(15-18-27)30(33)35-28-19-16-26(22-32)29(31)21-28/h14-19,21,23-24H,2-13,20H2,1H3
InChIKeyOFLNKCRNHJTKSS-UHFFFAOYSA-N
MW479.64 g/mol
LogP8.24
Rot. Bonds13

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

(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate (PubChem CID 54147544) has the molecular formula C30H38FNO3 and a molecular weight of 479.64 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
PubChem CID54147544
Molecular FormulaC30H38FNO3
Molecular Weight479.64 g/mol
Exact Mass479.28
IUPAC Name(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
SMILESCCCCCCCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C30H38FNO3/c1-2-3-4-5-6-8-23-10-12-24(13-11-23)9-7-20-34-27-17-14-25(15-18-27)30(33)35-28-19-16-26(22-32)29(31)21-28/h14-19,21,23-24H,2-13,20H2,1H3
InChIKeyOFLNKCRNHJTKSS-UHFFFAOYSA-N
XLogP8.24
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 58.24
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-(2-nonylcyclohexyl)propoxy]benzoate
CID 67884566
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
(4-cyano-3-fluorophenyl) 4-[(4aS,6S,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluorobenzoate
CID 20808016
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate (CID 54147544) is (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate is CCCCCCCC1CCC(CCCOc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
The InChIKey is OFLNKCRNHJTKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO3/c1-2-3-4-5-6-8-23-10-12-24(13-11-23)9-7-20-34-27-17-14-25(15-18-27)30(33)35-28-19-16-26(22-32)29(31)21-28/h14-19,21,23-24H,2-13,20H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate?
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate has a molecular weight of 479.64 g/mol, XLogP of 8.24, 13 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-(4-heptylcyclohexyl)propoxy]benzoate is sourced from PubChem (CID 54147544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).