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

C25H21FN2O3 — CID 45105684

IUPAC(5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(C2=N/C(=C\c3ccccc3OC)C(=O)N2c2ccc(C)c(F)c2)c1
InChIInChI=1S/C25H21FN2O3/c1-16-11-12-19(15-21(16)26)28-24(18-8-6-9-20(13-18)30-2)27-22(25(28)29)14-17-7-4-5-10-23(17)31-3/h4-15H,1-3H3/b22-14-
InChIKeyAKJSJNIEZQMINX-HMAPJEAMSA-N
MW416.45 g/mol
LogP4.99
Rot. Bonds5

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

(5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 45105684) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
PubChem CID45105684
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name(5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cccc(C2=N/C(=C\c3ccccc3OC)C(=O)N2c2ccc(C)c(F)c2)c1
InChIInChI=1S/C25H21FN2O3/c1-16-11-12-19(15-21(16)26)28-24(18-8-6-9-20(13-18)30-2)27-22(25(28)29)14-17-7-4-5-10-23(17)31-3/h4-15H,1-3H3/b22-14-
InChIKeyAKJSJNIEZQMINX-HMAPJEAMSA-N
XLogP4.99
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.99
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-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one (CID 45105684) is (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one is COc1cccc(C2=N/C(=C\c3ccccc3OC)C(=O)N2c2ccc(C)c(F)c2)c1.
What is the InChIKey of (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is AKJSJNIEZQMINX-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-16-11-12-19(15-21(16)26)28-24(18-8-6-9-20(13-18)30-2)27-22(25(28)29)14-17-7-4-5-10-23(17)31-3/h4-15H,1-3H3/b22-14-.
What are the key properties of (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one?
(5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 416.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 45105684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).