dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate

C17H17NO5 — CID 155291103

IUPACdimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17NO5/c1-21-15-6-4-13(5-7-15)18-14-9-11(16(19)22-2)8-12(10-14)17(20)23-3/h4-10,18H,1-3H3
InChIKeyBZBCHDSTQDMRJZ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.01
Rot. Bonds5

About dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate

dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate (PubChem CID 155291103) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
PubChem CID155291103
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namedimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ccc(OC)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17NO5/c1-21-15-6-4-13(5-7-15)18-14-9-11(16(19)22-2)8-12(10-14)17(20)23-3/h4-10,18H,1-3H3
InChIKeyBZBCHDSTQDMRJZ-UHFFFAOYSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
CID 155291762
N-(4-methoxyphenyl)-4-[1,2,2-tris[4-(4-methoxyanilino)phenyl]ethenyl]aniline
CID 101376712
5-(4-methoxyanilino)pyridine-3-carboxylic acid
CID 82535078
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
CID 155291494
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
dimethyl 5-[(2,5-dimethoxyphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 1298005

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate (CID 155291103) is dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ccc(OC)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate?
The InChIKey is BZBCHDSTQDMRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-15-6-4-13(5-7-15)18-14-9-11(16(19)22-2)8-12(10-14)17(20)23-3/h4-10,18H,1-3H3.
What are the key properties of dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate?
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate has a molecular weight of 315.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 155291103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).