(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one

C24H19N3O4 — CID 46497390

IUPAC(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)N=C2c2cccc(C)c2)cc1
InChIInChI=1S/C24H19N3O4/c1-16-4-3-5-18(14-16)23-25-22(15-17-6-8-20(9-7-17)27(29)30)24(28)26(23)19-10-12-21(31-2)13-11-19/h3-15H,1-2H3/b22-15+
InChIKeyPDYIVQKPWLMWQM-PXLXIMEGSA-N
MW413.43 g/mol
LogP4.75
Rot. Bonds5

About (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one

(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 46497390) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
PubChem CID46497390
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)N=C2c2cccc(C)c2)cc1
InChIInChI=1S/C24H19N3O4/c1-16-4-3-5-18(14-16)23-25-22(15-17-6-8-20(9-7-17)27(29)30)24(28)26(23)19-10-12-21(31-2)13-11-19/h3-15H,1-2H3/b22-15+
InChIKeyPDYIVQKPWLMWQM-PXLXIMEGSA-N
XLogP4.75
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one (CID 46497390) is (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)N=C2c2cccc(C)c2)cc1.
What is the InChIKey of (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is PDYIVQKPWLMWQM-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-16-4-3-5-18(14-16)23-25-22(15-17-6-8-20(9-7-17)27(29)30)24(28)26(23)19-10-12-21(31-2)13-11-19/h3-15H,1-2H3/b22-15+.
What are the key properties of (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one?
(5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 413.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-methoxyphenyl)-2-(3-methylphenyl)-5-[(4-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 46497390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).