(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one

C21H14Cl2N2O2 — CID 137208393

IUPAC(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one
SMILESO=C(C(/N=N/c1ccc(Cl)c(Cl)c1)=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14Cl2N2O2/c22-17-12-11-16(13-18(17)23)24-25-19(20(26)14-7-3-1-4-8-14)21(27)15-9-5-2-6-10-15/h1-13,26H/b20-19+,25-24+
InChIKeyYGSYRDWCGKQENA-WMBONIIHSA-N
MW397.26 g/mol
LogP6.89
Rot. Bonds5

About (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one

(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one (PubChem CID 137208393) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one
PubChem CID137208393
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC Name(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one
SMILESO=C(C(/N=N/c1ccc(Cl)c(Cl)c1)=C(\O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14Cl2N2O2/c22-17-12-11-16(13-18(17)23)24-25-19(20(26)14-7-3-1-4-8-14)21(27)15-9-5-2-6-10-15/h1-13,26H/b20-19+,25-24+
InChIKeyYGSYRDWCGKQENA-WMBONIIHSA-N
XLogP6.89
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1,3-diphenyl-2-phenyldiazenylprop-2-en-1-one
CID 135514875
(Z)-2-[(2,6-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 136697362
(E)-3-hydroxy-2-[(4-phenoxyphenyl)diazenyl]-1,3-diphenylprop-2-en-1-one
CID 135643063
4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135841430
(Z)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N-methylbut-2-enamide
CID 135599740
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135418668
(E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-3-phenyl-N-pyridin-3-ylprop-2-enamide
CID 135517198
3-hydroxy-2-nitroso-1,3-diphenylprop-2-en-1-one
CID 135485256
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide
CID 137304129
(Z)-1-cyclopropyl-2-[(3,4-dichlorophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
CID 137279087
2-(3,5-dichloro-4-hydroxyphenyl)imino-3-oxo-N,3-diphenylpropanamide
CID 20725290

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one (CID 137208393) is (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one is O=C(C(/N=N/c1ccc(Cl)c(Cl)c1)=C(\O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one?
The InChIKey is YGSYRDWCGKQENA-WMBONIIHSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c22-17-12-11-16(13-18(17)23)24-25-19(20(26)14-7-3-1-4-8-14)21(27)15-9-5-2-6-10-15/h1-13,26H/b20-19+,25-24+.
What are the key properties of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one?
(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one has a molecular weight of 397.26 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 137208393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).