ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

C18H18O8 — CID 11728153

IUPACethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)OCC)c1
InChIInChI=1S/C18H18O8/c1-3-25-17(23)15(21)9-13(19)11-6-5-7-12(8-11)14(20)10-16(22)18(24)26-4-2/h5-10,19-20H,3-4H2,1-2H3/b13-9-,14-10-
InChIKeyCXOFBCWJWZAHMQ-FOIMCPNXSA-N
MW362.33 g/mol
LogP1.75
Rot. Bonds8

About ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11728153) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID11728153
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Nameethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)OCC)c1
InChIInChI=1S/C18H18O8/c1-3-25-17(23)15(21)9-13(19)11-6-5-7-12(8-11)14(20)10-16(22)18(24)26-4-2/h5-10,19-20H,3-4H2,1-2H3/b13-9-,14-10-
InChIKeyCXOFBCWJWZAHMQ-FOIMCPNXSA-N
XLogP1.75
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
ethyl 3-(1-hydroxy-3-oxobut-1-enyl)benzoate
CID 69381878
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 11728153) is ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cccc(/C(O)=C/C(=O)C(=O)OCC)c1.
What is the InChIKey of ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is CXOFBCWJWZAHMQ-FOIMCPNXSA-N. The full InChI is InChI=1S/C18H18O8/c1-3-25-17(23)15(21)9-13(19)11-6-5-7-12(8-11)14(20)10-16(22)18(24)26-4-2/h5-10,19-20H,3-4H2,1-2H3/b13-9-,14-10-.
What are the key properties of ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 362.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11728153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).