[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate

C39H49NO3 — CID 67989979

IUPAC[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCCC(C)C1CCC(c2ccc(-c3ccc(OC(=O)C4CCC(C(=O)Nc5ccc(C)c(C)c5)CC4)cc3)cc2)CC1
InChIInChI=1S/C39H49NO3/c1-5-6-27(3)29-8-10-30(11-9-29)31-12-14-32(15-13-31)33-20-23-37(24-21-33)43-39(42)35-18-16-34(17-19-35)38(41)40-36-22-7-26(2)28(4)25-36/h7,12-15,20-25,27,29-30,34-35H,5-6,8-11,16-19H2,1-4H3,(H,40,41)
InChIKeyKKGDSNYFAQPXKX-UHFFFAOYSA-N
MW579.83 g/mol
LogP10.03
Rot. Bonds9

About [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate

[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 67989979) has the molecular formula C39H49NO3 and a molecular weight of 579.83 g/mol. Its IUPAC name is [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID67989979
Molecular FormulaC39H49NO3
Molecular Weight579.83 g/mol
Exact Mass579.37
IUPAC Name[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCCCC(C)C1CCC(c2ccc(-c3ccc(OC(=O)C4CCC(C(=O)Nc5ccc(C)c(C)c5)CC4)cc3)cc2)CC1
InChIInChI=1S/C39H49NO3/c1-5-6-27(3)29-8-10-30(11-9-29)31-12-14-32(15-13-31)33-20-23-37(24-21-33)43-39(42)35-18-16-34(17-19-35)38(41)40-36-22-7-26(2)28(4)25-36/h7,12-15,20-25,27,29-30,34-35H,5-6,8-11,16-19H2,1-4H3,(H,40,41)
InChIKeyKKGDSNYFAQPXKX-UHFFFAOYSA-N
XLogP10.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate (CID 67989979) is [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate is CCCC(C)C1CCC(c2ccc(-c3ccc(OC(=O)C4CCC(C(=O)Nc5ccc(C)c(C)c5)CC4)cc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is KKGDSNYFAQPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO3/c1-5-6-27(3)29-8-10-30(11-9-29)31-12-14-32(15-13-31)33-20-23-37(24-21-33)43-39(42)35-18-16-34(17-19-35)38(41)40-36-22-7-26(2)28(4)25-36/h7,12-15,20-25,27,29-30,34-35H,5-6,8-11,16-19H2,1-4H3,(H,40,41).
What are the key properties of [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate?
[4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 579.83 g/mol, XLogP of 10.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pentan-2-ylcyclohexyl)phenyl]phenyl] 4-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).