5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile

C31H42FNO — CID 141494426

IUPAC5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile
SMILESCCCCCCCCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2C#N)c(OC)c1F
InChIInChI=1S/C31H42FNO/c1-4-6-7-8-9-10-11-12-25-17-20-29(31(34-3)30(25)32)28-19-18-26(21-27(28)22-33)24-15-13-23(5-2)14-16-24/h17-21,23-24H,4-16H2,1-3H3
InChIKeyBSHUMJAABFYBKJ-UHFFFAOYSA-N
MW463.68 g/mol
LogP9.35
Rot. Bonds12

About 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile

5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile (PubChem CID 141494426) has the molecular formula C31H42FNO and a molecular weight of 463.68 g/mol. Its IUPAC name is 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile.

Molecular Properties

Compound Name5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile
PubChem CID141494426
Molecular FormulaC31H42FNO
Molecular Weight463.68 g/mol
Exact Mass463.33
IUPAC Name5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile
SMILESCCCCCCCCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2C#N)c(OC)c1F
InChIInChI=1S/C31H42FNO/c1-4-6-7-8-9-10-11-12-25-17-20-29(31(34-3)30(25)32)28-19-18-26(21-27(28)22-33)24-15-13-23(5-2)14-16-24/h17-21,23-24H,4-16H2,1-3H3
InChIKeyBSHUMJAABFYBKJ-UHFFFAOYSA-N
XLogP9.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
CID 141494259
5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile
CID 141494508
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
5-(4-pentylcyclohexyl)-2-[2-(4-pentylphenyl)ethyl]benzonitrile
CID 18646809
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
6-(4-ethylcyclohexyl)-1-fluoro-2-propylnaphthalene
CID 139864046
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028
2-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile?
The IUPAC name of 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile (CID 141494426) is 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile.
What is the SMILES notation for 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile?
The canonical SMILES for 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile is CCCCCCCCCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2C#N)c(OC)c1F.
What is the InChIKey of 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile?
The InChIKey is BSHUMJAABFYBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FNO/c1-4-6-7-8-9-10-11-12-25-17-20-29(31(34-3)30(25)32)28-19-18-26(21-27(28)22-33)24-15-13-23(5-2)14-16-24/h17-21,23-24H,4-16H2,1-3H3.
What are the key properties of 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile?
5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile has a molecular weight of 463.68 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile is sourced from PubChem (CID 141494426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).