1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile

C53H60N2O2 — CID 175573145

IUPAC1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1.CCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C27H31NO.C26H29NO/c1-2-3-4-5-6-10-21-29-27(22-28)19-17-26(18-20-27)25-15-13-24(14-16-25)23-11-8-7-9-12-23;1-2-3-4-5-9-20-28-26(21-27)18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-7-6-8-11-22/h7-9,11-19H,2-6,10,20-21H2,1H3;6-8,10-18H,2-5,9,19-20H2,1H3
InChIKeyOXHKEOIEWBRDFY-UHFFFAOYSA-N
MW757.08 g/mol
LogP14.28
Rot. Bonds19

About 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile

1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175573145) has the molecular formula C53H60N2O2 and a molecular weight of 757.08 g/mol. Its IUPAC name is 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID175573145
Molecular FormulaC53H60N2O2
Molecular Weight757.08 g/mol
Exact Mass756.47
IUPAC Name1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1.CCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C27H31NO.C26H29NO/c1-2-3-4-5-6-10-21-29-27(22-28)19-17-26(18-20-27)25-15-13-24(14-16-25)23-11-8-7-9-12-23;1-2-3-4-5-9-20-28-26(21-27)18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-7-6-8-11-22/h7-9,11-19H,2-6,10,20-21H2,1H3;6-8,10-18H,2-5,9,19-20H2,1H3
InChIKeyOXHKEOIEWBRDFY-UHFFFAOYSA-N
XLogP14.28
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.08
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70159693
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70034284
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile (CID 175573145) is 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile is CCCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1.CCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1.
What is the InChIKey of 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is OXHKEOIEWBRDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO.C26H29NO/c1-2-3-4-5-6-10-21-29-27(22-28)19-17-26(18-20-27)25-15-13-24(14-16-25)23-11-8-7-9-12-23;1-2-3-4-5-9-20-28-26(21-27)18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-7-6-8-11-22/h7-9,11-19H,2-6,10,20-21H2,1H3;6-8,10-18H,2-5,9,19-20H2,1H3.
What are the key properties of 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 757.08 g/mol, XLogP of 14.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175573145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).