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

C25H21ClN2O3 — CID 6617823

IUPAC3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(C2=NC(=Cc3ccccc3OC)C(=O)N2c2cccc(Cl)c2C)c1
InChIInChI=1S/C25H21ClN2O3/c1-16-20(26)11-7-12-22(16)28-24(18-9-6-10-19(14-18)30-2)27-21(25(28)29)15-17-8-4-5-13-23(17)31-3/h4-15H,1-3H3
InChIKeyDJHGAHMRZRZCCY-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.50
Rot. Bonds5

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

3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 6617823) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID6617823
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(C2=NC(=Cc3ccccc3OC)C(=O)N2c2cccc(Cl)c2C)c1
InChIInChI=1S/C25H21ClN2O3/c1-16-20(26)11-7-12-22(16)28-24(18-9-6-10-19(14-18)30-2)27-21(25(28)29)15-17-8-4-5-13-23(17)31-3/h4-15H,1-3H3
InChIKeyDJHGAHMRZRZCCY-UHFFFAOYSA-N
XLogP5.50
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one (CID 6617823) is 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one is COc1cccc(C2=NC(=Cc3ccccc3OC)C(=O)N2c2cccc(Cl)c2C)c1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is DJHGAHMRZRZCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16-20(26)11-7-12-22(16)28-24(18-9-6-10-19(14-18)30-2)27-21(25(28)29)15-17-8-4-5-13-23(17)31-3/h4-15H,1-3H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 432.91 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6617823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).