4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate

C35H40O4 — CID 22898042

IUPAC4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(Cc3ccc(C)c(C4CCCCC4)c3)cc2C2CCCCC2)cc1
InChIInChI=1S/C35H40O4/c1-24-13-14-25(22-31(24)27-9-5-3-6-10-27)21-26-15-20-33(32(23-26)28-11-7-4-8-12-28)39-35(37)30-18-16-29(17-19-30)34(36)38-2/h13-20,22-23,27-28H,3-12,21H2,1-2H3
InChIKeyORDSIRKIHASGJI-UHFFFAOYSA-N
MW524.70 g/mol
LogP8.69
Rot. Bonds7

About 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 22898042) has the molecular formula C35H40O4 and a molecular weight of 524.70 g/mol. Its IUPAC name is 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID22898042
Molecular FormulaC35H40O4
Molecular Weight524.70 g/mol
Exact Mass524.29
IUPAC Name4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(Cc3ccc(C)c(C4CCCCC4)c3)cc2C2CCCCC2)cc1
InChIInChI=1S/C35H40O4/c1-24-13-14-25(22-31(24)27-9-5-3-6-10-27)21-26-15-20-33(32(23-26)28-11-7-4-8-12-28)39-35(37)30-18-16-29(17-19-30)34(36)38-2/h13-20,22-23,27-28H,3-12,21H2,1-2H3
InChIKeyORDSIRKIHASGJI-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate
CID 21424395
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
CID 46494976
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 22898042) is 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2ccc(Cc3ccc(C)c(C4CCCCC4)c3)cc2C2CCCCC2)cc1.
What is the InChIKey of 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is ORDSIRKIHASGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O4/c1-24-13-14-25(22-31(24)27-9-5-3-6-10-27)21-26-15-20-33(32(23-26)28-11-7-4-8-12-28)39-35(37)30-18-16-29(17-19-30)34(36)38-2/h13-20,22-23,27-28H,3-12,21H2,1-2H3.
What are the key properties of 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 524.70 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-cyclohexyl-4-[(3-cyclohexyl-4-methylphenyl)methyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 22898042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).