dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate

C18H14F2N2O7 — CID 168568157

IUPACdimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C18H14F2N2O7/c1-27-17(23)9-15(18(24)28-2)21-11-6-12(22(25)26)8-13(7-11)29-16-4-3-10(19)5-14(16)20/h3-9,21H,1-2H3/b15-9+
InChIKeyQBRAORDJNFLZCM-OQLLNIDSSA-N
MW408.31 g/mol
LogP3.31
Rot. Bonds7

About dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate

dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate (PubChem CID 168568157) has the molecular formula C18H14F2N2O7 and a molecular weight of 408.31 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate
PubChem CID168568157
Molecular FormulaC18H14F2N2O7
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Namedimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C18H14F2N2O7/c1-27-17(23)9-15(18(24)28-2)21-11-6-12(22(25)26)8-13(7-11)29-16-4-3-10(19)5-14(16)20/h3-9,21H,1-2H3/b15-9+
InChIKeyQBRAORDJNFLZCM-OQLLNIDSSA-N
XLogP3.31
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate (CID 168568157) is dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate?
The InChIKey is QBRAORDJNFLZCM-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14F2N2O7/c1-27-17(23)9-15(18(24)28-2)21-11-6-12(22(25)26)8-13(7-11)29-16-4-3-10(19)5-14(16)20/h3-9,21H,1-2H3/b15-9+.
What are the key properties of dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate?
dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate has a molecular weight of 408.31 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(2,4-difluorophenoxy)-5-nitroanilino]but-2-enedioate is sourced from PubChem (CID 168568157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).