dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate

C34H30N2O6 — CID 139818789

IUPACdimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C(=O)c2ccccc2)N(C(c2ccccc2)c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H30N2O6/c1-41-31(38)34(32(39)42-2)30(29(37)27-21-13-6-14-22-27)36(33(40)35(34)23-24-15-7-3-8-16-24)28(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,30H,23H2,1-2H3
InChIKeyLGIOWNOSMCANLN-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.05
Rot. Bonds9

About dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate

dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate (PubChem CID 139818789) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate
PubChem CID139818789
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Namedimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C(=O)c2ccccc2)N(C(c2ccccc2)c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C34H30N2O6/c1-41-31(38)34(32(39)42-2)30(29(37)27-21-13-6-14-22-27)36(33(40)35(34)23-24-15-7-3-8-16-24)28(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,30H,23H2,1-2H3
InChIKeyLGIOWNOSMCANLN-UHFFFAOYSA-N
XLogP5.05
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.05
H-Bond Donors ≤ 50
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 dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate?
The IUPAC name of dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate (CID 139818789) is dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C(C(=O)c2ccccc2)N(C(c2ccccc2)c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate?
The InChIKey is LGIOWNOSMCANLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-41-31(38)34(32(39)42-2)30(29(37)27-21-13-6-14-22-27)36(33(40)35(34)23-24-15-7-3-8-16-24)28(25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,30H,23H2,1-2H3.
What are the key properties of dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate?
dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate has a molecular weight of 562.62 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzhydryl-5-benzoyl-3-benzyl-2-oxoimidazolidine-4,4-dicarboxylate is sourced from PubChem (CID 139818789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).