(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate

C36H51NO3 — CID 19979975

IUPAC(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3CCC(C#N)(CCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C36H51NO3/c1-3-5-7-9-10-12-14-28-39-33-21-19-31(20-22-33)30-15-17-32(18-16-30)35(38)40-34-23-26-36(29-37,27-24-34)25-13-11-8-6-4-2/h15-22,34H,3-14,23-28H2,1-2H3
InChIKeyYABBKMRRSZHNCB-UHFFFAOYSA-N
MW545.81 g/mol
LogP10.45
Rot. Bonds18

About (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate

(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate (PubChem CID 19979975) has the molecular formula C36H51NO3 and a molecular weight of 545.81 g/mol. Its IUPAC name is (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
PubChem CID19979975
Molecular FormulaC36H51NO3
Molecular Weight545.81 g/mol
Exact Mass545.39
IUPAC Name(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3CCC(C#N)(CCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C36H51NO3/c1-3-5-7-9-10-12-14-28-39-33-21-19-31(20-22-33)30-15-17-32(18-16-30)35(38)40-34-23-26-36(29-37,27-24-34)25-13-11-8-6-4-2/h15-22,34H,3-14,23-28H2,1-2H3
InChIKeyYABBKMRRSZHNCB-UHFFFAOYSA-N
XLogP10.45
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 510.45
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

(4-cyano-4-hexylcyclohexyl) 4-butoxybenzoate
CID 19819454
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
4-cyano-1-(4-heptoxyphenyl)-4-heptylcyclohexane-1-carboxylic acid
CID 57307743
[4-(5-octoxy-2-pyridinyl)phenyl] 4-cyano-4-nonylcyclohexane-1-carboxylate
CID 18644585
2-[4-[4-(4-cyano-4-octylcyclohexyl)phenyl]phenoxy]ethyl 2-chloro-3-methylbutanoate
CID 139882457
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
(4-ethoxyphenyl) 4-cyano-4-hexylcyclohexane-1-carboxylate
CID 19819358
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate?
The IUPAC name of (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate (CID 19979975) is (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate.
What is the SMILES notation for (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate?
The canonical SMILES for (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate is CCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3CCC(C#N)(CCCCCCC)CC3)cc2)cc1.
What is the InChIKey of (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate?
The InChIKey is YABBKMRRSZHNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO3/c1-3-5-7-9-10-12-14-28-39-33-21-19-31(20-22-33)30-15-17-32(18-16-30)35(38)40-34-23-26-36(29-37,27-24-34)25-13-11-8-6-4-2/h15-22,34H,3-14,23-28H2,1-2H3.
What are the key properties of (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate?
(4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate has a molecular weight of 545.81 g/mol, XLogP of 10.45, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-4-heptylcyclohexyl) 4-(4-nonoxyphenyl)benzoate is sourced from PubChem (CID 19979975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).