dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate

C18H16F2N2O4 — CID 58856542

IUPACdimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C(Nc1ccc(F)cc1)=C(/Nc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C18H16F2N2O4/c1-25-17(23)15(21-13-7-3-11(19)4-8-13)16(18(24)26-2)22-14-9-5-12(20)6-10-14/h3-10,21-22H,1-2H3/b16-15-
InChIKeyTWPFPKWYHRRTAA-NXVVXOECSA-N
MW362.33 g/mol
LogP3.05
Rot. Bonds6

About dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate

dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate (PubChem CID 58856542) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate
PubChem CID58856542
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Namedimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C(Nc1ccc(F)cc1)=C(/Nc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C18H16F2N2O4/c1-25-17(23)15(21-13-7-3-11(19)4-8-13)16(18(24)26-2)22-14-9-5-12(20)6-10-14/h3-10,21-22H,1-2H3/b16-15-
InChIKeyTWPFPKWYHRRTAA-NXVVXOECSA-N
XLogP3.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate (CID 58856542) is dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate is COC(=O)/C(Nc1ccc(F)cc1)=C(/Nc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate?
The InChIKey is TWPFPKWYHRRTAA-NXVVXOECSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-25-17(23)15(21-13-7-3-11(19)4-8-13)16(18(24)26-2)22-14-9-5-12(20)6-10-14/h3-10,21-22H,1-2H3/b16-15-.
What are the key properties of dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate?
dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate has a molecular weight of 362.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-bis(4-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 58856542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).