methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate

C26H25NO4 — CID 90972531

IUPACmethyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate
SMILESCOC(=O)c1ccc(OC=C/C(=N\c2ccc(C)c(C)c2)Oc2cccc(C)c2)cc1
InChIInChI=1S/C26H25NO4/c1-18-6-5-7-24(16-18)31-25(27-22-11-8-19(2)20(3)17-22)14-15-30-23-12-9-21(10-13-23)26(28)29-4/h5-17H,1-4H3/b15-14?,27-25+
InChIKeyVIMKEMVAMIUIEL-MRCRTOGGSA-N
MW415.49 g/mol
LogP6.10
Rot. Bonds6

About methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate

methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate (PubChem CID 90972531) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate
PubChem CID90972531
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate
SMILESCOC(=O)c1ccc(OC=C/C(=N\c2ccc(C)c(C)c2)Oc2cccc(C)c2)cc1
InChIInChI=1S/C26H25NO4/c1-18-6-5-7-24(16-18)31-25(27-22-11-8-19(2)20(3)17-22)14-15-30-23-12-9-21(10-13-23)26(28)29-4/h5-17H,1-4H3/b15-14?,27-25+
InChIKeyVIMKEMVAMIUIEL-MRCRTOGGSA-N
XLogP6.10
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl) 3-(3,4-difluorophenoxy)-N-(3,4-dimethylphenyl)prop-2-enimidate
CID 91181507
phenyl N-(4-acetylphenyl)-3-phenoxyprop-2-enimidate
CID 91481132
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234
(4-methoxycarbonylphenyl) 2,5-dimethylbenzoate
CID 7956904
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
methyl 4-[C-(2-phenylsulfanylethenyl)-N-(4-propan-2-ylphenyl)carbonimidoyl]oxybenzoate
CID 91332175
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
methyl 4-hydroxybenzoate;3-methylphenol
CID 174792609
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate?
The IUPAC name of methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate (CID 90972531) is methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate?
The canonical SMILES for methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate is COC(=O)c1ccc(OC=C/C(=N\c2ccc(C)c(C)c2)Oc2cccc(C)c2)cc1.
What is the InChIKey of methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate?
The InChIKey is VIMKEMVAMIUIEL-MRCRTOGGSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-6-5-7-24(16-18)31-25(27-22-11-8-19(2)20(3)17-22)14-15-30-23-12-9-21(10-13-23)26(28)29-4/h5-17H,1-4H3/b15-14?,27-25+.
What are the key properties of methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate?
methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate has a molecular weight of 415.49 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,4-dimethylphenyl)imino-3-(3-methylphenoxy)prop-1-enoxy]benzoate is sourced from PubChem (CID 90972531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).