(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate

C22H20FNO2 — CID 19938000

IUPAC(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
SMILESC=CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C22H20FNO2/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20/h2,7-13,15-16H,1,3-6H2
InChIKeyRIPIOBMFVUEQIX-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.38
Rot. Bonds4

About (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate

(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate (PubChem CID 19938000) has the molecular formula C22H20FNO2 and a molecular weight of 349.41 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
PubChem CID19938000
Molecular FormulaC22H20FNO2
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
SMILESC=CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1
InChIInChI=1S/C22H20FNO2/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20/h2,7-13,15-16H,1,3-6H2
InChIKeyRIPIOBMFVUEQIX-UHFFFAOYSA-N
XLogP5.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
CID 19938023
(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139869555
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
(4-chloro-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139869924
(3,5-difluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139866778
(4-but-3-enyl-3,5-difluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139869988
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
(2-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139866119
[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139868440
(4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139870469

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate (CID 19938000) is (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate is C=CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate?
The InChIKey is RIPIOBMFVUEQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)22(25)26-20-12-11-19(14-24)21(23)13-20/h2,7-13,15-16H,1,3-6H2.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate?
(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate has a molecular weight of 349.41 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate is sourced from PubChem (CID 19938000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).