dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate

C16H14FNO4 — CID 168570000

IUPACdimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2cc(F)ccc2c1)C(=O)OC
InChIInChI=1S/C16H14FNO4/c1-21-15(19)9-14(16(20)22-2)18-13-6-4-10-7-12(17)5-3-11(10)8-13/h3-9,18H,1-2H3/b14-9+
InChIKeyZDUFHSQHUWHAAN-NTEUORMPSA-N
MW303.29 g/mol
LogP2.62
Rot. Bonds4

About dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate

dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate (PubChem CID 168570000) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate
PubChem CID168570000
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Namedimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2cc(F)ccc2c1)C(=O)OC
InChIInChI=1S/C16H14FNO4/c1-21-15(19)9-14(16(20)22-2)18-13-6-4-10-7-12(17)5-3-11(10)8-13/h3-9,18H,1-2H3/b14-9+
InChIKeyZDUFHSQHUWHAAN-NTEUORMPSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.62
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

Dimethyl 2-(p-tolylamino)fumarate
CID 2905467
Propanoic acid, 3-[(2-naphthyl)amino]-, methyl ester
CID 593740
N-(2-naphthyl)alanine Methyl Ester
CID 22876174
dimethyl (E)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 5709496
Dimethyl 2-(3-(trifluoromethyl)phenylamino)maleate
CID 17992837
Methyl 4-oxo-2-(4-methylphenylamino)-6-phenylhexa-2,5-dienoate
CID 69900021
2-Butenedioic acid, 2-[methyl(5,6,7,8-tetrafluoro-1-naphthalenyl)amino]-, dimethyl ester, (Z)-
CID 5378789
Dimethyl 2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(2-fluoro-3-methylanilino)but-2-enedioate
CID 89554804
dimethyl (Z)-2-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enedioate
CID 141552570
dimethyl (Z)-2-[3-(trifluoromethyl)anilino]but-2-enedioate
CID 141552578
(2Z,4Z)-2-[(6-ethylnaphthalen-2-yl)amino]-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916287

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate (CID 168570000) is dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2cc(F)ccc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate?
The InChIKey is ZDUFHSQHUWHAAN-NTEUORMPSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-21-15(19)9-14(16(20)22-2)18-13-6-4-10-7-12(17)5-3-11(10)8-13/h3-9,18H,1-2H3/b14-9+.
What are the key properties of dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate has a molecular weight of 303.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(6-fluoronaphthalen-2-yl)amino]but-2-enedioate is sourced from PubChem (CID 168570000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).