methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate

C18H20N2O6 — CID 134489407

IUPACmethyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)Nc1ccc(NC(=O)/C=C\C(=O)OC)c(C)c1C
InChIInChI=1S/C18H20N2O6/c1-11-12(2)14(20-16(22)8-10-18(24)26-4)6-5-13(11)19-15(21)7-9-17(23)25-3/h5-10H,1-4H3,(H,19,21)(H,20,22)/b9-7-,10-8-
InChIKeyNXOTUCSAQVUONI-XOHWUJONSA-N
MW360.37 g/mol
LogP1.64
Rot. Bonds6

About methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate

methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate (PubChem CID 134489407) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
PubChem CID134489407
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)Nc1ccc(NC(=O)/C=C\C(=O)OC)c(C)c1C
InChIInChI=1S/C18H20N2O6/c1-11-12(2)14(20-16(22)8-10-18(24)26-4)6-5-13(11)19-15(21)7-9-17(23)25-3/h5-10H,1-4H3,(H,19,21)(H,20,22)/b9-7-,10-8-
InChIKeyNXOTUCSAQVUONI-XOHWUJONSA-N
XLogP1.64
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
CID 851932
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
CID 160615105
CID 160615105
methyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]naphthalen-1-yl]pent-2-enoate
CID 159230156
N-(3-methoxy-2,4-dimethylphenyl)prop-2-enamide
CID 43696159
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate (CID 134489407) is methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)Nc1ccc(NC(=O)/C=C\C(=O)OC)c(C)c1C.
What is the InChIKey of methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate?
The InChIKey is NXOTUCSAQVUONI-XOHWUJONSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-11-12(2)14(20-16(22)8-10-18(24)26-4)6-5-13(11)19-15(21)7-9-17(23)25-3/h5-10H,1-4H3,(H,19,21)(H,20,22)/b9-7-,10-8-.
What are the key properties of methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate?
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate is sourced from PubChem (CID 134489407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).