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

C14H13ClFNO5 — CID 7851792

IUPAC4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFNO5/c1-2-21-13(19)5-6-14(20)22-8-12(18)17-11-4-3-9(16)7-10(11)15/h3-7H,2,8H2,1H3,(H,17,18)/b6-5+
InChIKeyLRPBNHKPDPYNOU-AATRIKPKSA-N
MW329.71 g/mol
LogP2.08
Rot. Bonds6

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

4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 7851792) has the molecular formula C14H13ClFNO5 and a molecular weight of 329.71 g/mol. Its IUPAC name is 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID7851792
Molecular FormulaC14H13ClFNO5
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Name4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H13ClFNO5/c1-2-21-13(19)5-6-14(20)22-8-12(18)17-11-4-3-9(16)7-10(11)15/h3-7H,2,8H2,1H3,(H,17,18)/b6-5+
InChIKeyLRPBNHKPDPYNOU-AATRIKPKSA-N
XLogP2.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 52.08
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

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970750
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
ethyl 2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]benzoate
CID 7694748
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4301607
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578802
[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673283
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 7851792) is 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is LRPBNHKPDPYNOU-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13ClFNO5/c1-2-21-13(19)5-6-14(20)22-8-12(18)17-11-4-3-9(16)7-10(11)15/h3-7H,2,8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 329.71 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 7851792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).