methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate

C17H17NO4 — CID 11335546

IUPACmethyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
SMILESCOC(=O)c1ccc(N(C)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H17NO4/c1-18(14-8-4-12(5-9-14)16(19)21-2)15-10-6-13(7-11-15)17(20)22-3/h4-11H,1-3H3
InChIKeyXMGALWIGKQDDHF-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate (PubChem CID 11335546) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
PubChem CID11335546
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
SMILESCOC(=O)c1ccc(N(C)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H17NO4/c1-18(14-8-4-12(5-9-14)16(19)21-2)15-10-6-13(7-11-15)17(20)22-3/h4-11H,1-3H3
InChIKeyXMGALWIGKQDDHF-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
methyl 4-(3,5-dicyclopropyl-N-methylanilino)benzoate
CID 156776197
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
1-methoxycarbonyl-4-[methyl(sulfinato)amino]benzene
CID 174542408
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[methyl(2-methylprop-2-enoyl)amino]benzoate
CID 25138779
methyl 4-[hydroxy(methylsulfonyl)amino]benzoate
CID 102454527
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate?
The IUPAC name of methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate (CID 11335546) is methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate.
What is the SMILES notation for methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate?
The canonical SMILES for methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate is COC(=O)c1ccc(N(C)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate?
The InChIKey is XMGALWIGKQDDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18(14-8-4-12(5-9-14)16(19)21-2)15-10-6-13(7-11-15)17(20)22-3/h4-11H,1-3H3.
What are the key properties of methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate?
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate is sourced from PubChem (CID 11335546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).