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

C16H17NO6 — CID 7851838

IUPAC4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H17NO6/c1-3-22-15(20)8-9-16(21)23-10-14(19)17-13-6-4-12(5-7-13)11(2)18/h4-9H,3,10H2,1-2H3,(H,17,19)/b9-8+
InChIKeyGNFWQDWRADVIDB-CMDGGOBGSA-N
MW319.31 g/mol
LogP1.49
Rot. Bonds7

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

4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851838) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851838
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H17NO6/c1-3-22-15(20)8-9-16(21)23-10-14(19)17-13-6-4-12(5-7-13)11(2)18/h4-9H,3,10H2,1-2H3,(H,17,19)/b9-8+
InChIKeyGNFWQDWRADVIDB-CMDGGOBGSA-N
XLogP1.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
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
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673185
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606394
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653984
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698874
1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015321
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 7851838) is 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is GNFWQDWRADVIDB-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO6/c1-3-22-15(20)8-9-16(21)23-10-14(19)17-13-6-4-12(5-7-13)11(2)18/h4-9H,3,10H2,1-2H3,(H,17,19)/b9-8+.
What are the key properties of 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 319.31 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).