3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile

C31H36N2O — CID 142247900

IUPAC3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile
SMILESC=C(CCC(CCC)(CCC)c1ccc(-c2cccc(C#N)c2)cc1)Nc1cc(C)cc(O)c1
InChIInChI=1S/C31H36N2O/c1-5-15-31(16-6-2,17-14-24(4)33-29-18-23(3)19-30(34)21-29)28-12-10-26(11-13-28)27-9-7-8-25(20-27)22-32/h7-13,18-21,33-34H,4-6,14-17H2,1-3H3
InChIKeyJCFZWDHOMDAPPT-UHFFFAOYSA-N
MW452.64 g/mol
LogP8.48
Rot. Bonds11

About 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile

3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile (PubChem CID 142247900) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile
PubChem CID142247900
Molecular FormulaC31H36N2O
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile
SMILESC=C(CCC(CCC)(CCC)c1ccc(-c2cccc(C#N)c2)cc1)Nc1cc(C)cc(O)c1
InChIInChI=1S/C31H36N2O/c1-5-15-31(16-6-2,17-14-24(4)33-29-18-23(3)19-30(34)21-29)28-12-10-26(11-13-28)27-9-7-8-25(20-27)22-32/h7-13,18-21,33-34H,4-6,14-17H2,1-3H3
InChIKeyJCFZWDHOMDAPPT-UHFFFAOYSA-N
XLogP8.48
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile with MolForge

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Related Compounds

3-[[8-(4-cyclohexa-1,5-dien-1-yl-4-prop-1-ynylcyclohexyl)-5-propyl-5-[4-(3-prop-1-ynylphenyl)phenyl]oct-1-en-2-yl]amino]-5-methylphenol
CID 142247973
3-[4-(4-methylheptan-4-yl)phenyl]benzonitrile
CID 142248026
3-(3-hydroxy-5-methylphenyl)benzonitrile
CID 53218798
3-[4-(9-naphthalen-1-yl-5-propylnon-1-en-5-yl)phenyl]benzonitrile;N,3,5-trimethylaniline
CID 142248089
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
ethene;3-[4-[1-(4-phenyl-4-prop-1-ynylcyclohexyl)-4-propyloct-7-en-4-yl]phenyl]benzonitrile;N,3,5-trimethylaniline
CID 142248109
3-(4-tert-butylphenyl)-N-[4-(3-cyanophenyl)phenyl]propanamide
CID 11851550
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-hydroxy-5-(3-methylphenyl)benzonitrile
CID 53219821
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
1-ethynyl-3-[4-(4-methylheptan-4-yl)phenyl]benzene
CID 142248189

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile (CID 142247900) is 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile is C=C(CCC(CCC)(CCC)c1ccc(-c2cccc(C#N)c2)cc1)Nc1cc(C)cc(O)c1.
What is the InChIKey of 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile?
The InChIKey is JCFZWDHOMDAPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-5-15-31(16-6-2,17-14-24(4)33-29-18-23(3)19-30(34)21-29)28-12-10-26(11-13-28)27-9-7-8-25(20-27)22-32/h7-13,18-21,33-34H,4-6,14-17H2,1-3H3.
What are the key properties of 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile?
3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile has a molecular weight of 452.64 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(3-hydroxy-5-methylanilino)-4-propyloct-7-en-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 142247900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).