(2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate

C38H36Cl4N4O4 — CID 158112790

IUPAC(2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(=O)CN([C@H](C)c2ccccc2)[C@H]1c1c(Cl)cccc1Cl.C[C@H](c1ccccc1)N1CC(=O)N[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H20Cl2N2O3.C17H16Cl2N2O/c1-3-12-28-21(27)25-18(26)13-24(14(2)15-8-5-4-6-9-15)20(25)19-16(22)10-7-11-17(19)23;1-11(12-6-3-2-4-7-12)21-10-15(22)20-17(21)16-13(18)8-5-9-14(16)19/h3-11,14,20H,1,12-13H2,2H3;2-9,11,17H,10H2,1H3,(H,20,22)/t14-,20-;11-,17+/m11/s1
InChIKeyFQQIOYHMWIVCDE-ZRUHGWFUSA-N
MW754.54 g/mol
LogP9.40
Rot. Bonds8

About (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate

(2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate (PubChem CID 158112790) has the molecular formula C38H36Cl4N4O4 and a molecular weight of 754.54 g/mol. Its IUPAC name is (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate.

Molecular Properties

Compound Name(2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate
PubChem CID158112790
Molecular FormulaC38H36Cl4N4O4
Molecular Weight754.54 g/mol
Exact Mass752.15
IUPAC Name(2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(=O)CN([C@H](C)c2ccccc2)[C@H]1c1c(Cl)cccc1Cl.C[C@H](c1ccccc1)N1CC(=O)N[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H20Cl2N2O3.C17H16Cl2N2O/c1-3-12-28-21(27)25-18(26)13-24(14(2)15-8-5-4-6-9-15)20(25)19-16(22)10-7-11-17(19)23;1-11(12-6-3-2-4-7-12)21-10-15(22)20-17(21)16-13(18)8-5-9-14(16)19/h3-11,14,20H,1,12-13H2,2H3;2-9,11,17H,10H2,1H3,(H,20,22)/t14-,20-;11-,17+/m11/s1
InChIKeyFQQIOYHMWIVCDE-ZRUHGWFUSA-N
XLogP9.40
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.54
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate?
The IUPAC name of (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate (CID 158112790) is (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate.
What is the SMILES notation for (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate?
The canonical SMILES for (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate is C=CCOC(=O)N1C(=O)CN([C@H](C)c2ccccc2)[C@H]1c1c(Cl)cccc1Cl.C[C@H](c1ccccc1)N1CC(=O)N[C@@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate?
The InChIKey is FQQIOYHMWIVCDE-ZRUHGWFUSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3.C17H16Cl2N2O/c1-3-12-28-21(27)25-18(26)13-24(14(2)15-8-5-4-6-9-15)20(25)19-16(22)10-7-11-17(19)23;1-11(12-6-3-2-4-7-12)21-10-15(22)20-17(21)16-13(18)8-5-9-14(16)19/h3-11,14,20H,1,12-13H2,2H3;2-9,11,17H,10H2,1H3,(H,20,22)/t14-,20-;11-,17+/m11/s1.
What are the key properties of (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate?
(2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate has a molecular weight of 754.54 g/mol, XLogP of 9.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dichlorophenyl)-1-[(1R)-1-phenylethyl]imidazolidin-4-one;prop-2-enyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate is sourced from PubChem (CID 158112790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).