(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid

C18H20N2O6 — CID 5383911

IUPAC(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
SMILESCc1c(C)c(NC(=O)/C=C/C(=O)O)c(C)c(C)c1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H20N2O6/c1-9-10(2)18(20-14(22)6-8-16(25)26)12(4)11(3)17(9)19-13(21)5-7-15(23)24/h5-8H,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b7-5-,8-6+
InChIKeyQGURKEDVMAPLBA-CGXWXWIYSA-N
MW360.37 g/mol
LogP2.08
Rot. Bonds6

About (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid (PubChem CID 5383911) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
PubChem CID5383911
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid
SMILESCc1c(C)c(NC(=O)/C=C/C(=O)O)c(C)c(C)c1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H20N2O6/c1-9-10(2)18(20-14(22)6-8-16(25)26)12(4)11(3)17(9)19-13(21)5-7-15(23)24/h5-8H,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b7-5-,8-6+
InChIKeyQGURKEDVMAPLBA-CGXWXWIYSA-N
XLogP2.08
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283
(E)-4-(2,6-dichloro-3-methylanilino)-4-oxobut-2-enoic acid
CID 43396215
4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
CID 1238732
4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoic acid
CID 1415900
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437
CID 87073039
CID 87073039
CID 76552400
CID 76552400
(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 922259
(Z)-4-(4-methyl-3,5-dinitroanilino)-4-oxobut-2-enoic acid
CID 5356553
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid (CID 5383911) is (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid is Cc1c(C)c(NC(=O)/C=C/C(=O)O)c(C)c(C)c1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid?
The InChIKey is QGURKEDVMAPLBA-CGXWXWIYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-9-10(2)18(20-14(22)6-8-16(25)26)12(4)11(3)17(9)19-13(21)5-7-15(23)24/h5-8H,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b7-5-,8-6+.
What are the key properties of (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid has a molecular weight of 360.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-2,3,5,6-tetramethylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5383911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).