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

C15H14ClNO6 — CID 98155886

IUPACethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(C(N)=O)=C(/O)C(=O)C=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO6/c1-2-23-15(22)12(14(17)21)13(20)11(19)7-10(18)8-3-5-9(16)6-4-8/h3-7,18,20H,2H2,1H3,(H2,17,21)/b10-7?,13-12+
InChIKeyIKVPYHKJCXECIP-PKLFPXQXSA-N
MW339.73 g/mol
LogP1.67
Rot. Bonds6

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

ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate (PubChem CID 98155886) has the molecular formula C15H14ClNO6 and a molecular weight of 339.73 g/mol. Its IUPAC name is ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
PubChem CID98155886
Molecular FormulaC15H14ClNO6
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Nameethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(C(N)=O)=C(/O)C(=O)C=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO6/c1-2-23-15(22)12(14(17)21)13(20)11(19)7-10(18)8-3-5-9(16)6-4-8/h3-7,18,20H,2H2,1H3,(H2,17,21)/b10-7?,13-12+
InChIKeyIKVPYHKJCXECIP-PKLFPXQXSA-N
XLogP1.67
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 51.67
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

4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl (2E)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98075217
ethyl (2Z)-2-carbamoyl-6-(2,4-dimethylphenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98364617
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
CID 46703963
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
ethyl (2S)-2-carbamoyl-6-hydroxy-6-(4-methylphenyl)-3,4-dioxohex-5-enoate
CID 7329842

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate (CID 98155886) is ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate is CCOC(=O)/C(C(N)=O)=C(/O)C(=O)C=C(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
The InChIKey is IKVPYHKJCXECIP-PKLFPXQXSA-N. The full InChI is InChI=1S/C15H14ClNO6/c1-2-23-15(22)12(14(17)21)13(20)11(19)7-10(18)8-3-5-9(16)6-4-8/h3-7,18,20H,2H2,1H3,(H2,17,21)/b10-7?,13-12+.
What are the key properties of ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate?
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate has a molecular weight of 339.73 g/mol, XLogP of 1.67, 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-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 98155886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).