5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile

C27H34FNO — CID 141494508

IUPAC5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile
SMILESCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3OC)c(C#N)c2)CC1
InChIInChI=1S/C27H34FNO/c1-4-6-8-19-9-11-20(12-10-19)22-14-15-24(23(17-22)18-29)25-16-13-21(7-5-2)26(28)27(25)30-3/h13-17,19-20H,4-12H2,1-3H3
InChIKeySMSGOMXVTJKHLE-UHFFFAOYSA-N
MW407.57 g/mol
LogP7.79
Rot. Bonds8

About 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile

5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile (PubChem CID 141494508) has the molecular formula C27H34FNO and a molecular weight of 407.57 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile
PubChem CID141494508
Molecular FormulaC27H34FNO
Molecular Weight407.57 g/mol
Exact Mass407.26
IUPAC Name5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile
SMILESCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3OC)c(C#N)c2)CC1
InChIInChI=1S/C27H34FNO/c1-4-6-8-19-9-11-20(12-10-19)22-14-15-24(23(17-22)18-29)25-16-13-21(7-5-2)26(28)27(25)30-3/h13-17,19-20H,4-12H2,1-3H3
InChIKeySMSGOMXVTJKHLE-UHFFFAOYSA-N
XLogP7.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-decylcyclohexyl)-2-(3-fluoro-2-methoxy-4-pentylphenyl)benzonitrile
CID 141494259
5-(4-ethylcyclohexyl)-2-(3-fluoro-2-methoxy-4-nonylphenyl)benzonitrile
CID 141494426
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
1-[4-(3-butylcyclopentyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 58555640
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
CID 139761980
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
CID 139860768

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile?
The IUPAC name of 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile (CID 141494508) is 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile is CCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3OC)c(C#N)c2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile?
The InChIKey is SMSGOMXVTJKHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO/c1-4-6-8-19-9-11-20(12-10-19)22-14-15-24(23(17-22)18-29)25-16-13-21(7-5-2)26(28)27(25)30-3/h13-17,19-20H,4-12H2,1-3H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile?
5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile has a molecular weight of 407.57 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-(3-fluoro-2-methoxy-4-propylphenyl)benzonitrile is sourced from PubChem (CID 141494508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).