1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate

C16H17NO7 — CID 7851825

IUPAC1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO7/c1-3-23-14(19)8-9-15(20)24-10-13(18)17-12-6-4-11(5-7-12)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,17,18)/b9-8+
InChIKeyGVKLXLVDIKGOGI-CMDGGOBGSA-N
MW335.31 g/mol
LogP1.07
Rot. Bonds7

About 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 7851825) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
PubChem CID7851825
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H17NO7/c1-3-23-14(19)8-9-15(20)24-10-13(18)17-12-6-4-11(5-7-12)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,17,18)/b9-8+
InChIKeyGVKLXLVDIKGOGI-CMDGGOBGSA-N
XLogP1.07
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
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

4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
4-O-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851851
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673185
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate (CID 7851825) is 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is GVKLXLVDIKGOGI-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO7/c1-3-23-14(19)8-9-15(20)24-10-13(18)17-12-6-4-11(5-7-12)16(21)22-2/h4-9H,3,10H2,1-2H3,(H,17,18)/b9-8+.
What are the key properties of 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 335.31 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 7851825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).