(5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one

C25H20Cl2N2O3 — CID 45105659

IUPAC(5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3cc(Cl)ccc3C)C2=O)cc1OC
InChIInChI=1S/C25H20Cl2N2O3/c1-15-4-8-19(27)14-21(15)29-24(17-6-9-18(26)10-7-17)28-20(25(29)30)12-16-5-11-22(31-2)23(13-16)32-3/h4-14H,1-3H3/b20-12-
InChIKeyGXVHTPFUJRYWHU-NDENLUEZSA-N
MW467.35 g/mol
LogP6.15
Rot. Bonds5

About (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 45105659) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID45105659
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3cc(Cl)ccc3C)C2=O)cc1OC
InChIInChI=1S/C25H20Cl2N2O3/c1-15-4-8-19(27)14-21(15)29-24(17-6-9-18(26)10-7-17)28-20(25(29)30)12-16-5-11-22(31-2)23(13-16)32-3/h4-14H,1-3H3/b20-12-
InChIKeyGXVHTPFUJRYWHU-NDENLUEZSA-N
XLogP6.15
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.15
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 (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one (CID 45105659) is (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3cc(Cl)ccc3C)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is GXVHTPFUJRYWHU-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-15-4-8-19(27)14-21(15)29-24(17-6-9-18(26)10-7-17)28-20(25(29)30)12-16-5-11-22(31-2)23(13-16)32-3/h4-14H,1-3H3/b20-12-.
What are the key properties of (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one?
(5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 467.35 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 45105659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).