(2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one

C26H22ClN3O4 — CID 46192204

IUPAC(2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one
SMILESC=C(c1ccccc1)[C@@H]1N(C)C(=O)[C@H](Cc2ccccc2)N1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H22ClN3O4/c1-17(19-11-7-4-8-12-19)24-28(2)26(32)23(15-18-9-5-3-6-10-18)29(24)25(31)21-16-20(27)13-14-22(21)30(33)34/h3-14,16,23-24H,1,15H2,2H3/t23-,24+/m0/s1
InChIKeyYETANWKFWCULEU-BJKOFHAPSA-N
MW475.93 g/mol
LogP4.81
Rot. Bonds6

About (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one

(2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one (PubChem CID 46192204) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one.

Molecular Properties

Compound Name(2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one
PubChem CID46192204
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name(2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one
SMILESC=C(c1ccccc1)[C@@H]1N(C)C(=O)[C@H](Cc2ccccc2)N1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H22ClN3O4/c1-17(19-11-7-4-8-12-19)24-28(2)26(32)23(15-18-9-5-3-6-10-18)29(24)25(31)21-16-20(27)13-14-22(21)30(33)34/h3-14,16,23-24H,1,15H2,2H3/t23-,24+/m0/s1
InChIKeyYETANWKFWCULEU-BJKOFHAPSA-N
XLogP4.81
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 43216619
(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 68519887
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CID 3463536
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CID 16894667

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one?
The IUPAC name of (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one (CID 46192204) is (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one.
What is the SMILES notation for (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one?
The canonical SMILES for (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one is C=C(c1ccccc1)[C@@H]1N(C)C(=O)[C@H](Cc2ccccc2)N1C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one?
The InChIKey is YETANWKFWCULEU-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-17(19-11-7-4-8-12-19)24-28(2)26(32)23(15-18-9-5-3-6-10-18)29(24)25(31)21-16-20(27)13-14-22(21)30(33)34/h3-14,16,23-24H,1,15H2,2H3/t23-,24+/m0/s1.
What are the key properties of (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one?
(2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one has a molecular weight of 475.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-benzyl-1-(5-chloro-2-nitrobenzoyl)-3-methyl-2-(1-phenylethenyl)imidazolidin-4-one is sourced from PubChem (CID 46192204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).