6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate

C32H38NO2- — CID 22121560

IUPAC6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCc1ccc(C2(C(=O)[O-])C=CC(CCCCC)=CC2c2ccccc2C#N)cc1
InChIInChI=1S/C32H39NO2/c1-3-5-7-8-10-13-25-17-19-28(20-18-25)32(31(34)35)22-21-26(14-9-6-4-2)23-30(32)29-16-12-11-15-27(29)24-33/h11-12,15-23,30H,3-10,13-14H2,1-2H3,(H,34,35)/p-1
InChIKeyGNCMLPLECNDDDV-UHFFFAOYSA-M
MW468.66 g/mol
LogP6.92
Rot. Bonds13

About 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate

6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 22121560) has the molecular formula C32H38NO2- and a molecular weight of 468.66 g/mol. Its IUPAC name is 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate
PubChem CID22121560
Molecular FormulaC32H38NO2-
Molecular Weight468.66 g/mol
Exact Mass468.29
IUPAC Name6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCc1ccc(C2(C(=O)[O-])C=CC(CCCCC)=CC2c2ccccc2C#N)cc1
InChIInChI=1S/C32H39NO2/c1-3-5-7-8-10-13-25-17-19-28(20-18-25)32(31(34)35)22-21-26(14-9-6-4-2)23-30(32)29-16-12-11-15-27(29)24-33/h11-12,15-23,30H,3-10,13-14H2,1-2H3,(H,34,35)/p-1
InChIKeyGNCMLPLECNDDDV-UHFFFAOYSA-M
XLogP6.92
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
2-cyano-4-hexylbenzoic acid
CID 19979097
sodium 4-decylbenzoate
CID 68743346
4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 164756230
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
CID 101297352
CID 101297352
5-decyl-2-hydroxybenzonitrile
CID 21246706
(1R)-2-(4-pentylbenzoyl)-1H-isoquinoline-1-carbonitrile
CID 40549613
2-hexyl-3-hydroxypyridine-4-carbonitrile
CID 146507438
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
4-heptylbenzonitrile
CID 575863

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate (CID 22121560) is 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate is CCCCCCCc1ccc(C2(C(=O)[O-])C=CC(CCCCC)=CC2c2ccccc2C#N)cc1.
What is the InChIKey of 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GNCMLPLECNDDDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39NO2/c1-3-5-7-8-10-13-25-17-19-28(20-18-25)32(31(34)35)22-21-26(14-9-6-4-2)23-30(32)29-16-12-11-15-27(29)24-33/h11-12,15-23,30H,3-10,13-14H2,1-2H3,(H,34,35)/p-1.
What are the key properties of 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate?
6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 468.66 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 22121560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).