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

C14H14ClNO5 — CID 7851828

IUPAC4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5/c1-2-20-13(18)7-8-14(19)21-9-12(17)16-11-5-3-10(15)4-6-11/h3-8H,2,9H2,1H3,(H,16,17)/b8-7+
InChIKeyMGOWHNWZVJBSFY-BQYQJAHWSA-N
MW311.72 g/mol
LogP1.94
Rot. Bonds6

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

4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851828) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851828
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5/c1-2-20-13(18)7-8-14(19)21-9-12(17)16-11-5-3-10(15)4-6-11/h3-8H,2,9H2,1H3,(H,16,17)/b8-7+
InChIKeyMGOWHNWZVJBSFY-BQYQJAHWSA-N
XLogP1.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
1-O-ethyl 4-O-[2-(4-methoxycarbonylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 7851825
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-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
CID 100940925

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 7851828) is 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is MGOWHNWZVJBSFY-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-2-20-13(18)7-8-14(19)21-9-12(17)16-11-5-3-10(15)4-6-11/h3-8H,2,9H2,1H3,(H,16,17)/b8-7+.
What are the key properties of 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 311.72 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).