methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate

C15H17NO4 — CID 54716134

IUPACmethyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(O)=CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO4/c1-10-4-5-12(8-11(10)2)16-14(18)9-13(17)6-7-15(19)20-3/h4-9,17H,1-3H3,(H,16,18)/b7-6+,13-9?
InChIKeyXKTLEPYCWWRCQH-ROHGMAHNSA-N
MW275.30 g/mol
LogP2.41
Rot. Bonds4

About methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate

methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate (PubChem CID 54716134) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate
PubChem CID54716134
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(O)=CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO4/c1-10-4-5-12(8-11(10)2)16-14(18)9-13(17)6-7-15(19)20-3/h4-9,17H,1-3H3,(H,16,18)/b7-6+,13-9?
InChIKeyXKTLEPYCWWRCQH-ROHGMAHNSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
dimethyl 2,3-bis(3,4-dimethylanilino)but-2-enedioate
CID 71353836
methyl (Z)-4-(benzylamino)-3-(3,4-dimethylanilino)-4-oxobut-2-enoate
CID 16648205
(Z)-2-(2,5-dimethylphenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71246238
N-(3,4-dimethylphenyl)-3-(4-fluorophenoxy)prop-2-enamide
CID 91421859
ethane;N-methoxy-3,4-dimethylaniline
CID 144566658
N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide
CID 112727081
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate?
The IUPAC name of methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate (CID 54716134) is methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate is COC(=O)/C=C/C(O)=CC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate?
The InChIKey is XKTLEPYCWWRCQH-ROHGMAHNSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10-4-5-12(8-11(10)2)16-14(18)9-13(17)6-7-15(19)20-3/h4-9,17H,1-3H3,(H,16,18)/b7-6+,13-9?.
What are the key properties of methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate?
methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate has a molecular weight of 275.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-6-(3,4-dimethylanilino)-4-hydroxy-6-oxohexa-2,4-dienoate is sourced from PubChem (CID 54716134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).