dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate

C14H15F2NO6 — CID 168566189

IUPACdimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC(F)F)c(OC)c1)C(=O)OC
InChIInChI=1S/C14H15F2NO6/c1-20-11-6-8(4-5-10(11)23-14(15)16)17-9(13(19)22-3)7-12(18)21-2/h4-7,14,17H,1-3H3/b9-7+
InChIKeyQNTACOUURYPRBX-VQHVLOKHSA-N
MW331.27 g/mol
LogP1.94
Rot. Bonds7

About dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate

dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate (PubChem CID 168566189) has the molecular formula C14H15F2NO6 and a molecular weight of 331.27 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
PubChem CID168566189
Molecular FormulaC14H15F2NO6
Molecular Weight331.27 g/mol
Exact Mass331.09
IUPAC Namedimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC(F)F)c(OC)c1)C(=O)OC
InChIInChI=1S/C14H15F2NO6/c1-20-11-6-8(4-5-10(11)23-14(15)16)17-9(13(19)22-3)7-12(18)21-2/h4-7,14,17H,1-3H3/b9-7+
InChIKeyQNTACOUURYPRBX-VQHVLOKHSA-N
XLogP1.94
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
CID 168567761
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
N-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 139018845
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methylbenzamide
CID 4865288
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate (CID 168566189) is dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OC(F)F)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate?
The InChIKey is QNTACOUURYPRBX-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H15F2NO6/c1-20-11-6-8(4-5-10(11)23-14(15)16)17-9(13(19)22-3)7-12(18)21-2/h4-7,14,17H,1-3H3/b9-7+.
What are the key properties of dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate?
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate has a molecular weight of 331.27 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate is sourced from PubChem (CID 168566189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).