ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate

C17H19NO6 — CID 98075217

IUPACethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(C(N)=O)=C(/O)C(=O)C=C(O)c1ccc(C)cc1C
InChIInChI=1S/C17H19NO6/c1-4-24-17(23)14(16(18)22)15(21)13(20)8-12(19)11-6-5-9(2)7-10(11)3/h5-8,19,21H,4H2,1-3H3,(H2,18,22)/b12-8?,15-14+
InChIKeyAGJRYZVRLVDAAJ-USZOABOFSA-N
MW333.34 g/mol
LogP1.63
Rot. Bonds6

About ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate

ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate (PubChem CID 98075217) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
PubChem CID98075217
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(C(N)=O)=C(/O)C(=O)C=C(O)c1ccc(C)cc1C
InChIInChI=1S/C17H19NO6/c1-4-24-17(23)14(16(18)22)15(21)13(20)8-12(19)11-6-5-9(2)7-10(11)3/h5-8,19,21H,4H2,1-3H3,(H2,18,22)/b12-8?,15-14+
InChIKeyAGJRYZVRLVDAAJ-USZOABOFSA-N
XLogP1.63
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98364617
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
CID 7329842
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
(Z)-4-(2,4-dimethylphenyl)-4-hydroxy-2-oxo-N-pyridin-2-ylbut-3-enamide
CID 5293450
dimethyl 2-[2-(2,4-dimethylphenyl)-2-oxoethylidene]propanedioate
CID 802091
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate (CID 98075217) is ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(C(N)=O)=C(/O)C(=O)C=C(O)c1ccc(C)cc1C.
What is the InChIKey of ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is AGJRYZVRLVDAAJ-USZOABOFSA-N. The full InChI is InChI=1S/C17H19NO6/c1-4-24-17(23)14(16(18)22)15(21)13(20)8-12(19)11-6-5-9(2)7-10(11)3/h5-8,19,21H,4H2,1-3H3,(H2,18,22)/b12-8?,15-14+.
What are the key properties of ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 333.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 98075217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).