(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione

C20H18O4 — CID 11244167

IUPAC(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
SMILESCC(=O)C(=C(/C)O)/C(=C\c1ccc(O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-13(21)19(14(2)22)18(12-15-8-10-17(23)11-9-15)20(24)16-6-4-3-5-7-16/h3-12,21,23H,1-2H3/b18-12+,19-13+
InChIKeyQAWHYEFVKONTSS-KLCVKJMQSA-N
MW322.36 g/mol
LogP4.08
Rot. Bonds5

About (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione

(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione (PubChem CID 11244167) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
PubChem CID11244167
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione
SMILESCC(=O)C(=C(/C)O)/C(=C\c1ccc(O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-13(21)19(14(2)22)18(12-15-8-10-17(23)11-9-15)20(24)16-6-4-3-5-7-16/h3-12,21,23H,1-2H3/b18-12+,19-13+
InChIKeyQAWHYEFVKONTSS-KLCVKJMQSA-N
XLogP4.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.08
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

(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(2Z)-1-phenyl-2-[(4-phenylphenyl)methylidene]butane-1,3-dione
CID 5388565
(E)-2,3-bis(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 5378867
4-(2-phenylprop-1-enyl)phenol
CID 54547938
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
(E)-3-benzoyl-2-oxo-4-phenylbut-3-enoic acid
CID 9467692
N-[4-[(E)-2-benzoyl-3-oxobut-1-enyl]phenyl]propanamide
CID 6374421
2-[(4-hydroxyphenyl)methylidene]-N-methyl-3-oxobutanamide
CID 54059819
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
(2Z)-2-benzylidene-4,4,4-trifluoro-1-phenylbutane-1,3-dione
CID 126359991
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione?
The IUPAC name of (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione (CID 11244167) is (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione.
What is the SMILES notation for (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione?
The canonical SMILES for (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione is CC(=O)C(=C(/C)O)/C(=C\c1ccc(O)cc1)C(=O)c1ccccc1.
What is the InChIKey of (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione?
The InChIKey is QAWHYEFVKONTSS-KLCVKJMQSA-N. The full InChI is InChI=1S/C20H18O4/c1-13(21)19(14(2)22)18(12-15-8-10-17(23)11-9-15)20(24)16-6-4-3-5-7-16/h3-12,21,23H,1-2H3/b18-12+,19-13+.
What are the key properties of (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione?
(2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione has a molecular weight of 322.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-(1-hydroxyethylidene)-2-[(4-hydroxyphenyl)methylidene]-1-phenylpentane-1,4-dione is sourced from PubChem (CID 11244167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).