(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid

C12H13NO4 — CID 54868087

IUPAC(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
SMILESCOCc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H13NO4/c1-17-8-9-4-2-3-5-10(9)13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyGPNSZGMWUTZWGJ-VOTSOKGWSA-N
MW235.24 g/mol
LogP1.41
Rot. Bonds5

About (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 54868087) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID54868087
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
SMILESCOCc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H13NO4/c1-17-8-9-4-2-3-5-10(9)13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyGPNSZGMWUTZWGJ-VOTSOKGWSA-N
XLogP1.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid
CID 102906598
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115
(E)-3-(5-bromothiophen-2-yl)-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 55715150
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
4-amino-N-[2-(methoxymethyl)phenyl]butanamide
CID 43701002
(2S)-2-amino-N-[2-(methoxymethyl)phenyl]-2-phenylacetamide
CID 104897233
N-[2-(methoxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604453

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid (CID 54868087) is (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid is COCc1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is GPNSZGMWUTZWGJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-8-9-4-2-3-5-10(9)13-11(14)6-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54868087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).