3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C27H26N2O4 — CID 6617680

IUPAC3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(C=C2N=C(c3ccccc3)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H26N2O4/c1-17-11-12-22(18(2)13-17)29-26(20-9-7-6-8-10-20)28-21(27(29)30)14-19-15-23(31-3)25(33-5)24(16-19)32-4/h6-16H,1-5H3
InChIKeyDYVDQMQACJKYFC-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.16
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 6617680) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID6617680
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(C=C2N=C(c3ccccc3)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C27H26N2O4/c1-17-11-12-22(18(2)13-17)29-26(20-9-7-6-8-10-20)28-21(27(29)30)14-19-15-23(31-3)25(33-5)24(16-19)32-4/h6-16H,1-5H3
InChIKeyDYVDQMQACJKYFC-UHFFFAOYSA-N
XLogP5.16
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.16
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'}

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Related Compounds

(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 45105619
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105651
1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one
CID 1274959
4-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
CID 162395686
(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5471789
(5Z)-5-benzylidene-3-(2-methylphenyl)-2-(4-methylphenyl)imidazol-4-one
CID 6148052
(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5471561
1-(2-methoxy-5-methylphenyl)-3-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]thiourea
CID 11734170
3-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5100365
methyl 2-[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-4,5-dimethoxybenzoate
CID 102236152
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5Z)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 45105660

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 6617680) is 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(C=C2N=C(c3ccccc3)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is DYVDQMQACJKYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-11-12-22(18(2)13-17)29-26(20-9-7-6-8-10-20)28-21(27(29)30)14-19-15-23(31-3)25(33-5)24(16-19)32-4/h6-16H,1-5H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 442.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6617680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).