[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate

C22H26O2 — CID 23516334

IUPAC[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1C
InChIInChI=1S/C22H26O2/c1-15-4-7-19(8-5-15)22(23)24-21-12-10-18(11-13-21)20-9-6-16(2)17(3)14-20/h6,9-15,19H,4-5,7-8H2,1-3H3
InChIKeyAMTRYOVECKCBJF-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.70
Rot. Bonds3

About [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate

[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 23516334) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID23516334
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1C
InChIInChI=1S/C22H26O2/c1-15-4-7-19(8-5-15)22(23)24-21-12-10-18(11-13-21)20-9-6-16(2)17(3)14-20/h6,9-15,19H,4-5,7-8H2,1-3H3
InChIKeyAMTRYOVECKCBJF-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 159874252
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 20730961
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate (CID 23516334) is [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate is Cc1ccc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is AMTRYOVECKCBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-15-4-7-19(8-5-15)22(23)24-21-12-10-18(11-13-21)20-9-6-16(2)17(3)14-20/h6,9-15,19H,4-5,7-8H2,1-3H3.
What are the key properties of [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate?
[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 23516334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).