1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate

C47H52N2O4 — CID 70406932

IUPAC1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
SMILESCCCc1ccc(-c2ccc(C3C(C)CCCC3(C#N)C(=O)O)cc2)cc1.CCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(C)C3)cc2)cc1
InChIInChI=1S/C24H27NO2.C23H25NO2/c1-3-5-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-17(2)6-4-15-24(22,16-25)23(26)27;1-3-18-6-8-19(9-7-18)20-10-12-21(13-11-20)26-22(25)23(16-24)14-4-5-17(2)15-23/h7-14,17,22H,3-6,15H2,1-2H3,(H,26,27);6-13,17H,3-5,14-15H2,1-2H3
InChIKeyAHUBLELJMLIZQH-UHFFFAOYSA-N
MW708.94 g/mol
LogP11.35
Rot. Bonds9

About 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate

1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate (PubChem CID 70406932) has the molecular formula C47H52N2O4 and a molecular weight of 708.94 g/mol. Its IUPAC name is 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
PubChem CID70406932
Molecular FormulaC47H52N2O4
Molecular Weight708.94 g/mol
Exact Mass708.39
IUPAC Name1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
SMILESCCCc1ccc(-c2ccc(C3C(C)CCCC3(C#N)C(=O)O)cc2)cc1.CCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(C)C3)cc2)cc1
InChIInChI=1S/C24H27NO2.C23H25NO2/c1-3-5-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-17(2)6-4-15-24(22,16-25)23(26)27;1-3-18-6-8-19(9-7-18)20-10-12-21(13-11-20)26-22(25)23(16-24)14-4-5-17(2)15-23/h7-14,17,22H,3-6,15H2,1-2H3,(H,26,27);6-13,17H,3-5,14-15H2,1-2H3
InChIKeyAHUBLELJMLIZQH-UHFFFAOYSA-N
XLogP11.35
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetyl-podocarpic dimer
CID 9830426
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2-[2-(4-Methoxyphenyl)-2-adamantyl]acetic acid
CID 24945158
Cyclohexanecarboxylic acid, 4-heptyl-, 4'-cyano[1,1'-biphenyl]-4-yl ester, trans-
CID 6455447
trans-4'-Cyano(1,1'-biphenyl)-4-yl 4-ethylcyclohexanecarboxylate
CID 171826
4,4-Bis[4-(naphthalen-2-ylmethoxy)phenyl]pentanoic acid
CID 44341248
(4aS,10aR)-6-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]oxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44400184
[(1S,4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] (4aS,10aR)-6-acetyloxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 44400646
4-[3-[4-(3-Cyano-4-propan-2-yloxyphenyl)phenyl]-2-ethylphenyl]butanoic acid
CID 70688528
2-[(Z)-3-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 155551231
(E)-3-[4-[3-(1-adamantyl)-4-undecanoyloxyphenyl]phenyl]prop-2-enoic acid
CID 57393999
US10227360, Example 4
CID 118326514

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate?
The IUPAC name of 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate (CID 70406932) is 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate is CCCc1ccc(-c2ccc(C3C(C)CCCC3(C#N)C(=O)O)cc2)cc1.CCc1ccc(-c2ccc(OC(=O)C3(C#N)CCCC(C)C3)cc2)cc1.
What is the InChIKey of 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate?
The InChIKey is AHUBLELJMLIZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2.C23H25NO2/c1-3-5-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-17(2)6-4-15-24(22,16-25)23(26)27;1-3-18-6-8-19(9-7-18)20-10-12-21(13-11-20)26-22(25)23(16-24)14-4-5-17(2)15-23/h7-14,17,22H,3-6,15H2,1-2H3,(H,26,27);6-13,17H,3-5,14-15H2,1-2H3.
What are the key properties of 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate?
1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate has a molecular weight of 708.94 g/mol, XLogP of 11.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 70406932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).