dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate

C17H17NO4 — CID 59019297

IUPACdimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccccc2)c(C(=O)OC)cc1C
InChIInChI=1S/C17H17NO4/c1-11-9-14(17(20)22-3)15(10-13(11)16(19)21-2)18-12-7-5-4-6-8-12/h4-10,18H,1-3H3
InChIKeyAUGNPUYLDABXRY-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.31
Rot. Bonds4

About dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate

dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate (PubChem CID 59019297) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
PubChem CID59019297
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namedimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccccc2)c(C(=O)OC)cc1C
InChIInChI=1S/C17H17NO4/c1-11-9-14(17(20)22-3)15(10-13(11)16(19)21-2)18-12-7-5-4-6-8-12/h4-10,18H,1-3H3
InChIKeyAUGNPUYLDABXRY-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
methyl 5-acetyl-2-anilino-4-phenoxybenzoate
CID 11089732
bis(2-hydroxyethyl) 2,5-dianilinobenzene-1,4-dicarboxylate
CID 11774923
methyl 4-anilino-5-methylthiophene-2-carboxylate
CID 18537139
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
methyl 3-anilinopyridine-4-carboxylate
CID 14221935
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methane;methyl 4-anilinobenzoate
CID 160948347
dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
CID 10438979
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate (CID 59019297) is dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate is COC(=O)c1cc(Nc2ccccc2)c(C(=O)OC)cc1C.
What is the InChIKey of dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate?
The InChIKey is AUGNPUYLDABXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-9-14(17(20)22-3)15(10-13(11)16(19)21-2)18-12-7-5-4-6-8-12/h4-10,18H,1-3H3.
What are the key properties of dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate?
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate has a molecular weight of 299.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 59019297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).