(2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide

C30H30ClN3O5 — CID 5498819

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(NC(=O)[C@H](c3ccc(Cl)cc3)C(C)C)C2=O)cc(OC)c1OC
InChIInChI=1S/C30H30ClN3O5/c1-18(2)26(20-11-13-22(31)14-12-20)29(35)33-34-28(21-9-7-6-8-10-21)32-23(30(34)36)15-19-16-24(37-3)27(39-5)25(17-19)38-4/h6-18,26H,1-5H3,(H,33,35)/b23-15-/t26-/m0/s1
InChIKeyQVPAVTQZVMSIFG-OFCKJYIJSA-N
MW548.04 g/mol
LogP5.47
Rot. Bonds9

About (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide (PubChem CID 5498819) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide
PubChem CID5498819
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(NC(=O)[C@H](c3ccc(Cl)cc3)C(C)C)C2=O)cc(OC)c1OC
InChIInChI=1S/C30H30ClN3O5/c1-18(2)26(20-11-13-22(31)14-12-20)29(35)33-34-28(21-9-7-6-8-10-21)32-23(30(34)36)15-19-16-24(37-3)27(39-5)25(17-19)38-4/h6-18,26H,1-5H3,(H,33,35)/b23-15-/t26-/m0/s1
InChIKeyQVPAVTQZVMSIFG-OFCKJYIJSA-N
XLogP5.47
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea
CID 11734170
4-acetamido-2-ethoxy-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzamide
CID 5472082
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
2,4,4,4-tetrachloro-N-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]butanamide
CID 6294282
(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105660
2-(4-chlorophenyl)-N-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
CID 10622588
4-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
CID 162395686
3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 6617680
4-acetamido-N-[(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2-methoxybenzamide
CID 5472047
1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one
CID 1274959
3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5100365
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide (CID 5498819) is (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide is COc1cc(/C=C2\N=C(c3ccccc3)N(NC(=O)[C@H](c3ccc(Cl)cc3)C(C)C)C2=O)cc(OC)c1OC.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide?
The InChIKey is QVPAVTQZVMSIFG-OFCKJYIJSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-18(2)26(20-11-13-22(31)14-12-20)29(35)33-34-28(21-9-7-6-8-10-21)32-23(30(34)36)15-19-16-24(37-3)27(39-5)25(17-19)38-4/h6-18,26H,1-5H3,(H,33,35)/b23-15-/t26-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide has a molecular weight of 548.04 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]butanamide is sourced from PubChem (CID 5498819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).