[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate

C19H21NO2 — CID 57317153

IUPAC[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-19(21)22-18-12-10-17(11-13-18)16-8-6-15(14-20)7-9-16/h2-9,17-18H,10-13H2,1H3
InChIKeyPJZAJMZAWIDCHT-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.26
Rot. Bonds4

About [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate

[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate (PubChem CID 57317153) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
PubChem CID57317153
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H21NO2/c1-2-3-4-5-19(21)22-18-12-10-17(11-13-18)16-8-6-15(14-20)7-9-16/h2-9,17-18H,10-13H2,1H3
InChIKeyPJZAJMZAWIDCHT-UHFFFAOYSA-N
XLogP4.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898
[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54226465
[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54313205
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
CID 22755289
cyclohexyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 24554790
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate?
The IUPAC name of [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate (CID 57317153) is [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate.
What is the SMILES notation for [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate?
The canonical SMILES for [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate is CC=CC=CC(=O)OC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate?
The InChIKey is PJZAJMZAWIDCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-3-4-5-19(21)22-18-12-10-17(11-13-18)16-8-6-15(14-20)7-9-16/h2-9,17-18H,10-13H2,1H3.
What are the key properties of [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate?
[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate has a molecular weight of 295.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate is sourced from PubChem (CID 57317153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).