5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile

C35H50FNO — CID 141494259

IUPAC5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
SMILESCCCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCC)c(F)c3OC)c(C#N)c2)CC1
InChIInChI=1S/C35H50FNO/c1-4-6-8-9-10-11-12-14-15-27-17-19-28(20-18-27)30-22-23-32(31(25-30)26-37)33-24-21-29(16-13-7-5-2)34(36)35(33)38-3/h21-25,27-28H,4-20H2,1-3H3
InChIKeyNNPYGUHOOFALAU-UHFFFAOYSA-N
MW519.79 g/mol
LogP10.91
Rot. Bonds16

About 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile

5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile (PubChem CID 141494259) has the molecular formula C35H50FNO and a molecular weight of 519.79 g/mol. Its IUPAC name is 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile.

Molecular Properties

Compound Name5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
PubChem CID141494259
Molecular FormulaC35H50FNO
Molecular Weight519.79 g/mol
Exact Mass519.39
IUPAC Name5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
SMILESCCCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCC)c(F)c3OC)c(C#N)c2)CC1
InChIInChI=1S/C35H50FNO/c1-4-6-8-9-10-11-12-14-15-27-17-19-28(20-18-27)30-22-23-32(31(25-30)26-37)33-24-21-29(16-13-7-5-2)34(36)35(33)38-3/h21-25,27-28H,4-20H2,1-3H3
InChIKeyNNPYGUHOOFALAU-UHFFFAOYSA-N
XLogP10.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 510.91
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-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile
CID 141494426
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-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504
5-(4-decylcyclohexyl)-2-hydroxybenzonitrile
CID 141494598
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
8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
CID 141494388
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219

Frequently Asked Questions

What is the IUPAC name of 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile?
The IUPAC name of 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile (CID 141494259) is 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile.
What is the SMILES notation for 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile?
The canonical SMILES for 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile is CCCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCC)c(F)c3OC)c(C#N)c2)CC1.
What is the InChIKey of 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile?
The InChIKey is NNPYGUHOOFALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FNO/c1-4-6-8-9-10-11-12-14-15-27-17-19-28(20-18-27)30-22-23-32(31(25-30)26-37)33-24-21-29(16-13-7-5-2)34(36)35(33)38-3/h21-25,27-28H,4-20H2,1-3H3.
What are the key properties of 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile?
5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile has a molecular weight of 519.79 g/mol, XLogP of 10.91, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile is sourced from PubChem (CID 141494259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).