(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid

C14H15NO6 — CID 28811113

IUPAC(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
SMILESCOCCOC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C14H15NO6/c1-20-8-9-21-14(19)10-2-4-11(5-3-10)15-12(16)6-7-13(17)18/h2-7H,8-9H2,1H3,(H,15,16)(H,17,18)/b7-6-
InChIKeyLFFVPMVFENSGJM-SREVYHEPSA-N
MW293.28 g/mol
LogP1.07
Rot. Bonds7

About (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 28811113) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
PubChem CID28811113
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
SMILESCOCCOC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C14H15NO6/c1-20-8-9-21-14(19)10-2-4-11(5-3-10)15-12(16)6-7-13(17)18/h2-7H,8-9H2,1H3,(H,15,16)(H,17,18)/b7-6-
InChIKeyLFFVPMVFENSGJM-SREVYHEPSA-N
XLogP1.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-4-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 22779600
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757
2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 19059172
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid (CID 28811113) is (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid is COCCOC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is LFFVPMVFENSGJM-SREVYHEPSA-N. The full InChI is InChI=1S/C14H15NO6/c1-20-8-9-21-14(19)10-2-4-11(5-3-10)15-12(16)6-7-13(17)18/h2-7H,8-9H2,1H3,(H,15,16)(H,17,18)/b7-6-.
What are the key properties of (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28811113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).