dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate

C20H20N2O6 — CID 168569023

IUPACdimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(NC(=O)OCc2ccccc2)c1)C(=O)OC
InChIInChI=1S/C20H20N2O6/c1-26-18(23)12-17(19(24)27-2)21-15-9-6-10-16(11-15)22-20(25)28-13-14-7-4-3-5-8-14/h3-12,21H,13H2,1-2H3,(H,22,25)/b17-12+
InChIKeyULRRDOHHEUUYOQ-SFQUDFHCSA-N
MW384.39 g/mol
LogP3.08
Rot. Bonds7

About dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate

dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate (PubChem CID 168569023) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
PubChem CID168569023
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namedimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(NC(=O)OCc2ccccc2)c1)C(=O)OC
InChIInChI=1S/C20H20N2O6/c1-26-18(23)12-17(19(24)27-2)21-15-9-6-10-16(11-15)22-20(25)28-13-14-7-4-3-5-8-14/h3-12,21H,13H2,1-2H3,(H,22,25)/b17-12+
InChIKeyULRRDOHHEUUYOQ-SFQUDFHCSA-N
XLogP3.08
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
CID 115339094
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
CID 168569921

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate (CID 168569023) is dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(NC(=O)OCc2ccccc2)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate?
The InChIKey is ULRRDOHHEUUYOQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-18(23)12-17(19(24)27-2)21-15-9-6-10-16(11-15)22-20(25)28-13-14-7-4-3-5-8-14/h3-12,21H,13H2,1-2H3,(H,22,25)/b17-12+.
What are the key properties of dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate has a molecular weight of 384.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate is sourced from PubChem (CID 168569023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).