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

C25H19ClO3 — CID 67106716

IUPAC(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(Cl)ccc1-c1ccccc1
InChIInChI=1S/C25H19ClO3/c26-21-10-15-25(19-4-2-1-3-5-19)20(16-21)9-14-24(29)17-23(28)13-8-18-6-11-22(27)12-7-18/h1-16,27H,17H2/b13-8+,14-9+
InChIKeyOWJMQKGPNSKOQU-UQNWOCKMSA-N
MW402.88 g/mol
LogP5.97
Rot. Bonds7

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

(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67106716) has the molecular formula C25H19ClO3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID67106716
Molecular FormulaC25H19ClO3
Molecular Weight402.88 g/mol
Exact Mass402.10
IUPAC Name(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(Cl)ccc1-c1ccccc1
InChIInChI=1S/C25H19ClO3/c26-21-10-15-25(19-4-2-1-3-5-19)20(16-21)9-14-24(29)17-23(28)13-8-18-6-11-22(27)12-7-18/h1-16,27H,17H2/b13-8+,14-9+
InChIKeyOWJMQKGPNSKOQU-UQNWOCKMSA-N
XLogP5.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(5-chloro-2-phenylphenyl)-N-hydroxyprop-2-enamide
CID 151114829
1-(2-fluoro-5-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106820
(1E,6E)-1-(2-chloro-4-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538344
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
1-(2-bromo-3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106615
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
(1E,6E)-1-(4-hydroxyphenyl)-7-(2-phenyl-1,3-thiazol-4-yl)hepta-1,6-diene-3,5-dione
CID 68550459
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106306
(1E,6E)-1-(2-amino-5-phenylmethoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106833
1-(5-hydroxy-2-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107021
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 67106716) is (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(Cl)ccc1-c1ccccc1.
What is the InChIKey of (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is OWJMQKGPNSKOQU-UQNWOCKMSA-N. The full InChI is InChI=1S/C25H19ClO3/c26-21-10-15-25(19-4-2-1-3-5-19)20(16-21)9-14-24(29)17-23(28)13-8-18-6-11-22(27)12-7-18/h1-16,27H,17H2/b13-8+,14-9+.
What are the key properties of (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 402.88 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(5-chloro-2-phenylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67106716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).