dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate

C20H21NO5 — CID 168569250

IUPACdimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C)cc1C(O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H21NO5/c1-13-9-10-16(21-17(20(24)26-3)12-18(22)25-2)15(11-13)19(23)14-7-5-4-6-8-14/h4-12,19,21,23H,1-3H3/b17-12+
InChIKeyREEYXLNETVCGDU-SFQUDFHCSA-N
MW355.39 g/mol
LogP2.72
Rot. Bonds6

About dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate

dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate (PubChem CID 168569250) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
PubChem CID168569250
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namedimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(C)cc1C(O)c1ccccc1)C(=O)OC
InChIInChI=1S/C20H21NO5/c1-13-9-10-16(21-17(20(24)26-3)12-18(22)25-2)15(11-13)19(23)14-7-5-4-6-8-14/h4-12,19,21,23H,1-3H3/b17-12+
InChIKeyREEYXLNETVCGDU-SFQUDFHCSA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-(5-methyl-2-pyrrol-1-ylanilino)but-2-enedioate
CID 168570409
dimethyl (E)-2-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]but-2-enedioate
CID 168570113
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
5-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 50882360
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate (CID 168569250) is dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(C)cc1C(O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate?
The InChIKey is REEYXLNETVCGDU-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-9-10-16(21-17(20(24)26-3)12-18(22)25-2)15(11-13)19(23)14-7-5-4-6-8-14/h4-12,19,21,23H,1-3H3/b17-12+.
What are the key properties of dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate?
dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate has a molecular weight of 355.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate is sourced from PubChem (CID 168569250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).