[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate

C22H16BrN3O3 — CID 6178075

IUPAC[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)ONc1ccc(/N=N/C(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-20-9-5-4-8-19(20)22(28)25-24-17-11-13-18(14-12-17)26-29-21(27)15-10-16-6-2-1-3-7-16/h1-15,26H/b15-10+,25-24+
InChIKeyPYNGNMJCLNQNAX-ZECMDJROSA-N
MW450.29 g/mol
LogP5.96
Rot. Bonds6

About [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate

[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate (PubChem CID 6178075) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
PubChem CID6178075
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)ONc1ccc(/N=N/C(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-20-9-5-4-8-19(20)22(28)25-24-17-11-13-18(14-12-17)26-29-21(27)15-10-16-6-2-1-3-7-16/h1-15,26H/b15-10+,25-24+
InChIKeyPYNGNMJCLNQNAX-ZECMDJROSA-N
XLogP5.96
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate
CID 4659127
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
CID 4659116
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6087845
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
(2-tricyclo[3.3.1.13,7]dec-1-enylamino) 3-phenylprop-2-enoate
CID 4191929
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
amino 3-phenylprop-2-enoate
CID 67189797
lanthanum;(E)-3-phenylprop-2-eneperoxoic acid
CID 122589716

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate (CID 6178075) is [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)ONc1ccc(/N=N/C(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate?
The InChIKey is PYNGNMJCLNQNAX-ZECMDJROSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c23-20-9-5-4-8-19(20)22(28)25-24-17-11-13-18(14-12-17)26-29-21(27)15-10-16-6-2-1-3-7-16/h1-15,26H/b15-10+,25-24+.
What are the key properties of [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate?
[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate has a molecular weight of 450.29 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6178075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).