diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate

C31H34Cl2N2O5 — CID 102034071

IUPACdiethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](c2ccc(Cl)cc2)N(c2ccc(OC(C)(C)C)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H34Cl2N2O5/c1-6-38-28(36)31(29(37)39-7-2)26(20-8-12-22(32)13-9-20)35(27(34-31)21-10-14-23(33)15-11-21)24-16-18-25(19-17-24)40-30(3,4)5/h8-19,26-27,34H,6-7H2,1-5H3/t26-,27+/m0/s1
InChIKeyJCAAUWAHQCDWMP-RRPNLBNLSA-N
MW585.53 g/mol
LogP6.89
Rot. Bonds8

About diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate

diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate (PubChem CID 102034071) has the molecular formula C31H34Cl2N2O5 and a molecular weight of 585.53 g/mol. Its IUPAC name is diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate
PubChem CID102034071
Molecular FormulaC31H34Cl2N2O5
Molecular Weight585.53 g/mol
Exact Mass584.18
IUPAC Namediethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](c2ccc(Cl)cc2)N(c2ccc(OC(C)(C)C)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H34Cl2N2O5/c1-6-38-28(36)31(29(37)39-7-2)26(20-8-12-22(32)13-9-20)35(27(34-31)21-10-14-23(33)15-11-21)24-16-18-25(19-17-24)40-30(3,4)5/h8-19,26-27,34H,6-7H2,1-5H3/t26-,27+/m0/s1
InChIKeyJCAAUWAHQCDWMP-RRPNLBNLSA-N
XLogP6.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.53
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate?
The IUPAC name of diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate (CID 102034071) is diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@@H](c2ccc(Cl)cc2)N(c2ccc(OC(C)(C)C)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate?
The InChIKey is JCAAUWAHQCDWMP-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H34Cl2N2O5/c1-6-38-28(36)31(29(37)39-7-2)26(20-8-12-22(32)13-9-20)35(27(34-31)21-10-14-23(33)15-11-21)24-16-18-25(19-17-24)40-30(3,4)5/h8-19,26-27,34H,6-7H2,1-5H3/t26-,27+/m0/s1.
What are the key properties of diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate?
diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate has a molecular weight of 585.53 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,5S)-2,5-bis(4-chlorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]imidazolidine-4,4-dicarboxylate is sourced from PubChem (CID 102034071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).