(E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid

C12H13NO5 — CID 172975186

IUPAC(E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1ccc(N(OC)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c1-17-10-5-3-9(4-6-10)13(18-2)11(14)7-8-12(15)16/h3-8H,1-2H3,(H,15,16)/b8-7+
InChIKeyUZFXFOBPRLEWDV-BQYQJAHWSA-N
MW251.24 g/mol
LogP1.23
Rot. Bonds5

About (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid

(E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid (PubChem CID 172975186) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid
PubChem CID172975186
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1ccc(N(OC)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c1-17-10-5-3-9(4-6-10)13(18-2)11(14)7-8-12(15)16/h3-8H,1-2H3,(H,15,16)/b8-7+
InChIKeyUZFXFOBPRLEWDV-BQYQJAHWSA-N
XLogP1.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
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(4-methoxyphenyl)-methylcarbamic acid
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N-methoxy-N-phenylprop-2-enamide
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3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
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(4-methoxy-N-(4-methoxyphenyl)anilino) acetate
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amino-(4-methoxyphenyl)carbamic acid
CID 66864834
(E)-N-hydroxy-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 66561051
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-4-(4-methoxyphenyl)but-2-enoic acid
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CID 57252854

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid (CID 172975186) is (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid is COc1ccc(N(OC)C(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is UZFXFOBPRLEWDV-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-5-3-9(4-6-10)13(18-2)11(14)7-8-12(15)16/h3-8H,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
(E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N,4-dimethoxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 172975186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).