(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile

C27H38FNO — CID 19613344

IUPAC(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(C2CCC(OCC3CCC(/C=C(/F)C#N)CC3)CC2)cc1
InChIInChI=1S/C27H38FNO/c1-2-3-4-5-21-10-12-24(13-11-21)25-14-16-27(17-15-25)30-20-23-8-6-22(7-9-23)18-26(28)19-29/h10-13,18,22-23,25,27H,2-9,14-17,20H2,1H3/b26-18+
InChIKeyJQRNSRJHNJMWPC-NLRVBDNBSA-N
MW411.61 g/mol
LogP7.65
Rot. Bonds9

About (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile

(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613344) has the molecular formula C27H38FNO and a molecular weight of 411.61 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613344
Molecular FormulaC27H38FNO
Molecular Weight411.61 g/mol
Exact Mass411.29
IUPAC Name(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(C2CCC(OCC3CCC(/C=C(/F)C#N)CC3)CC2)cc1
InChIInChI=1S/C27H38FNO/c1-2-3-4-5-21-10-12-24(13-11-21)25-14-16-27(17-15-25)30-20-23-8-6-22(7-9-23)18-26(28)19-29/h10-13,18,22-23,25,27H,2-9,14-17,20H2,1H3/b26-18+
InChIKeyJQRNSRJHNJMWPC-NLRVBDNBSA-N
XLogP7.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene
CID 130352067
(E)-3-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612905
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile (CID 19613344) is (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile is CCCCCc1ccc(C2CCC(OCC3CCC(/C=C(/F)C#N)CC3)CC2)cc1.
What is the InChIKey of (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is JQRNSRJHNJMWPC-NLRVBDNBSA-N. The full InChI is InChI=1S/C27H38FNO/c1-2-3-4-5-21-10-12-24(13-11-21)25-14-16-27(17-15-25)30-20-23-8-6-22(7-9-23)18-26(28)19-29/h10-13,18,22-23,25,27H,2-9,14-17,20H2,1H3/b26-18+.
What are the key properties of (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 411.61 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).