(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one

C15H9BrCl2N2O2 — CID 135526921

IUPAC(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one
SMILESO=C(C(=C/O)/N=N/c1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrCl2N2O2/c16-10-3-1-9(2-4-10)15(22)14(8-21)20-19-13-6-11(17)5-12(18)7-13/h1-8,21H/b14-8-,20-19+
InChIKeyPMZKPBUWFQTCKI-JSQZLVBHSA-N
MW400.06 g/mol
LogP6.12
Rot. Bonds4

About (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one

(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one (PubChem CID 135526921) has the molecular formula C15H9BrCl2N2O2 and a molecular weight of 400.06 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one
PubChem CID135526921
Molecular FormulaC15H9BrCl2N2O2
Molecular Weight400.06 g/mol
Exact Mass397.92
IUPAC Name(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one
SMILESO=C(C(=C/O)/N=N/c1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrCl2N2O2/c16-10-3-1-9(2-4-10)15(22)14(8-21)20-19-13-6-11(17)5-12(18)7-13/h1-8,21H/b14-8-,20-19+
InChIKeyPMZKPBUWFQTCKI-JSQZLVBHSA-N
XLogP6.12
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.06
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', '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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one (CID 135526921) is (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one is O=C(C(=C/O)/N=N/c1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one?
The InChIKey is PMZKPBUWFQTCKI-JSQZLVBHSA-N. The full InChI is InChI=1S/C15H9BrCl2N2O2/c16-10-3-1-9(2-4-10)15(22)14(8-21)20-19-13-6-11(17)5-12(18)7-13/h1-8,21H/b14-8-,20-19+.
What are the key properties of (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one?
(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one has a molecular weight of 400.06 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 135526921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).