methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate

C23H16N2O3 — CID 70808052

IUPACmethyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=C2N=C(c3ccccc3)C(c3ccccc3)=N2)C=CC1=O
InChIInChI=1S/C23H16N2O3/c1-28-23(27)18-14-17(12-13-19(18)26)22-24-20(15-8-4-2-5-9-15)21(25-22)16-10-6-3-7-11-16/h2-14H,1H3
InChIKeySOJVUHILHOGCHJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.43
Rot. Bonds3

About methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate

methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 70808052) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID70808052
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Namemethyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=C2N=C(c3ccccc3)C(c3ccccc3)=N2)C=CC1=O
InChIInChI=1S/C23H16N2O3/c1-28-23(27)18-14-17(12-13-19(18)26)22-24-20(15-8-4-2-5-9-15)21(25-22)16-10-6-3-7-11-16/h2-14H,1H3
InChIKeySOJVUHILHOGCHJ-UHFFFAOYSA-N
XLogP3.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 12754796
methyl 1,1-dioxo-4-phenylthiophene-3-carboxylate
CID 117223393
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 4-oxo-3-(phenyl-λ3-iodanylidene)cyclohexa-1,5-diene-1-carboxylate
CID 132819276
CID 143927120
CID 143927120
methyl 4-nitroso-3-phenyl-1,2-oxazole-5-carboxylate
CID 89063636
methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
CID 69111578
methyl 3-oxo-2-phenylcyclohexene-1-carboxylate
CID 10911365
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 70808052) is methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CC(=C2N=C(c3ccccc3)C(c3ccccc3)=N2)C=CC1=O.
What is the InChIKey of methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is SOJVUHILHOGCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-28-23(27)18-14-17(12-13-19(18)26)22-24-20(15-8-4-2-5-9-15)21(25-22)16-10-6-3-7-11-16/h2-14H,1H3.
What are the key properties of methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate?
methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 70808052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).