dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate

C25H27NO5 — CID 4189308

IUPACdimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)cc2)C=C(C)C(C(=O)OC)C1c1ccc(C)cc1
InChIInChI=1S/C25H27NO5/c1-15-6-8-17(9-7-15)22-21(24(27)30-4)16(2)14-20(23(22)25(28)31-5)26-18-10-12-19(29-3)13-11-18/h6-14,21-22,26H,1-5H3
InChIKeyJIEKOVLBZONABQ-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.38
Rot. Bonds6

About dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 4189308) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID4189308
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namedimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(OC)cc2)C=C(C)C(C(=O)OC)C1c1ccc(C)cc1
InChIInChI=1S/C25H27NO5/c1-15-6-8-17(9-7-15)22-21(24(27)30-4)16(2)14-20(23(22)25(28)31-5)26-18-10-12-19(29-3)13-11-18/h6-14,21-22,26H,1-5H3
InChIKeyJIEKOVLBZONABQ-UHFFFAOYSA-N
XLogP4.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate (CID 4189308) is dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(Nc2ccc(OC)cc2)C=C(C)C(C(=O)OC)C1c1ccc(C)cc1.
What is the InChIKey of dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is JIEKOVLBZONABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15-6-8-17(9-7-15)22-21(24(27)30-4)16(2)14-20(23(22)25(28)31-5)26-18-10-12-19(29-3)13-11-18/h6-14,21-22,26H,1-5H3.
What are the key properties of dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 4189308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).