methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate

C33H36N2O6 — CID 19224947

IUPACmethyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C33H36N2O6/c1-18-7-13-24(20(3)15-18)34-30(37)28-26(36)17-33(5,40)29(31(38)35-25-14-8-19(2)16-21(25)4)27(28)22-9-11-23(12-10-22)32(39)41-6/h7-16,27-29,40H,17H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyNDNKSOQZXSAHFF-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.02
Rot. Bonds6

About methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate

methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate (PubChem CID 19224947) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate
PubChem CID19224947
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Namemethyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C33H36N2O6/c1-18-7-13-24(20(3)15-18)34-30(37)28-26(36)17-33(5,40)29(31(38)35-25-14-8-19(2)16-21(25)4)27(28)22-9-11-23(12-10-22)32(39)41-6/h7-16,27-29,40H,17H2,1-6H3,(H,34,37)(H,35,38)
InChIKeyNDNKSOQZXSAHFF-UHFFFAOYSA-N
XLogP5.02
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate?
The IUPAC name of methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate (CID 19224947) is methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate?
The canonical SMILES for methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate is COC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)C(=O)CC(C)(O)C2C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate?
The InChIKey is NDNKSOQZXSAHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-18-7-13-24(20(3)15-18)34-30(37)28-26(36)17-33(5,40)29(31(38)35-25-14-8-19(2)16-21(25)4)27(28)22-9-11-23(12-10-22)32(39)41-6/h7-16,27-29,40H,17H2,1-6H3,(H,34,37)(H,35,38).
What are the key properties of methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate?
methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate has a molecular weight of 556.66 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate is sourced from PubChem (CID 19224947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).