[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

C30H23BrN2O4 — CID 4318813

IUPAC[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C30H23BrN2O4/c31-26-14-17-28(37-30(35)18-11-22-7-3-1-4-8-22)25(19-26)20-32-33-29(34)21-36-27-15-12-24(13-16-27)23-9-5-2-6-10-23/h1-20H,21H2,(H,33,34)
InChIKeyYLNZQKYYRKJKKZ-UHFFFAOYSA-N
MW555.43 g/mol
LogP6.26
Rot. Bonds9

About [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4318813) has the molecular formula C30H23BrN2O4 and a molecular weight of 555.43 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID4318813
Molecular FormulaC30H23BrN2O4
Molecular Weight555.43 g/mol
Exact Mass554.08
IUPAC Name[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESO=C(COc1ccc(-c2ccccc2)cc1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C30H23BrN2O4/c31-26-14-17-28(37-30(35)18-11-22-7-3-1-4-8-22)25(19-26)20-32-33-29(34)21-36-27-15-12-24(13-16-27)23-9-5-2-6-10-23/h1-20H,21H2,(H,33,34)
InChIKeyYLNZQKYYRKJKKZ-UHFFFAOYSA-N
XLogP6.26
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4655202
[4-bromo-2-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5103095
[4-bromo-2-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6270970
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4060086
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6005273
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4069532
[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6048328
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 4318813) is [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is O=C(COc1ccc(-c2ccccc2)cc1)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is YLNZQKYYRKJKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN2O4/c31-26-14-17-28(37-30(35)18-11-22-7-3-1-4-8-22)25(19-26)20-32-33-29(34)21-36-27-15-12-24(13-16-27)23-9-5-2-6-10-23/h1-20H,21H2,(H,33,34).
What are the key properties of [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 555.43 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4318813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).