ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate

C20H20O5 — CID 86632809

IUPACethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(-c2ccc(O)c(CC)c2)cc1
InChIInChI=1S/C20H20O5/c1-3-13-11-16(9-10-17(13)21)14-5-7-15(8-6-14)18(22)12-19(23)20(24)25-4-2/h5-12,21-22H,3-4H2,1-2H3
InChIKeyPJUOCZPALHCRPQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.65
Rot. Bonds6

About ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 86632809) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID86632809
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Nameethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(-c2ccc(O)c(CC)c2)cc1
InChIInChI=1S/C20H20O5/c1-3-13-11-16(9-10-17(13)21)14-5-7-15(8-6-14)18(22)12-19(23)20(24)25-4-2/h5-12,21-22H,3-4H2,1-2H3
InChIKeyPJUOCZPALHCRPQ-UHFFFAOYSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[4-(3-ethyl-4-hydroxyphenyl)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
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 (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
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
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 86632809) is ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)C=C(O)c1ccc(-c2ccc(O)c(CC)c2)cc1.
What is the InChIKey of ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is PJUOCZPALHCRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-13-11-16(9-10-17(13)21)14-5-7-15(8-6-14)18(22)12-19(23)20(24)25-4-2/h5-12,21-22H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 340.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 86632809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).