(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H15ClO4 — CID 44538344

IUPAC(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1Cl
InChIInChI=1S/C19H15ClO4/c20-19-12-18(24)10-5-14(19)4-9-17(23)11-16(22)8-3-13-1-6-15(21)7-2-13/h1-10,12,21,24H,11H2/b8-3+,9-4+
InChIKeyOZJAQAZWUMBBRA-BQYBEJQRSA-N
MW342.78 g/mol
LogP4.01
Rot. Bonds6

About (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 44538344) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID44538344
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1Cl
InChIInChI=1S/C19H15ClO4/c20-19-12-18(24)10-5-14(19)4-9-17(23)11-16(22)8-3-13-1-6-15(21)7-2-13/h1-10,12,21,24H,11H2/b8-3+,9-4+
InChIKeyOZJAQAZWUMBBRA-BQYBEJQRSA-N
XLogP4.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-(2-chloro-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 67106842
1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106678
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
1-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553838
(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106716
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107539

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 44538344) is (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1Cl.
What is the InChIKey of (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is OZJAQAZWUMBBRA-BQYBEJQRSA-N. The full InChI is InChI=1S/C19H15ClO4/c20-19-12-18(24)10-5-14(19)4-9-17(23)11-16(22)8-3-13-1-6-15(21)7-2-13/h1-10,12,21,24H,11H2/b8-3+,9-4+.
What are the key properties of (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 342.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 44538344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).