[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate

C30H25BrN2O5 — CID 3415013

IUPAC[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCC(Oc1ccc(OCc2ccccc2)cc1)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C30H25BrN2O5/c1-21(37-25-17-15-24(16-18-25)36-20-23-7-3-2-4-8-23)29(34)33-32-19-22-11-13-26(14-12-22)38-30(35)27-9-5-6-10-28(27)31/h2-19,21H,20H2,1H3,(H,33,34)
InChIKeyCSNICQCAUWFWJC-UHFFFAOYSA-N
MW573.44 g/mol
LogP6.16
Rot. Bonds10

About [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate

[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 3415013) has the molecular formula C30H25BrN2O5 and a molecular weight of 573.44 g/mol. Its IUPAC name is [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID3415013
Molecular FormulaC30H25BrN2O5
Molecular Weight573.44 g/mol
Exact Mass572.09
IUPAC Name[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESCC(Oc1ccc(OCc2ccccc2)cc1)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C30H25BrN2O5/c1-21(37-25-17-15-24(16-18-25)36-20-23-7-3-2-4-8-23)29(34)33-32-19-22-11-13-26(14-12-22)38-30(35)27-9-5-6-10-28(27)31/h2-19,21H,20H2,1H3,(H,33,34)
InChIKeyCSNICQCAUWFWJC-UHFFFAOYSA-N
XLogP6.16
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] benzoate
CID 4048506
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 4674531
(2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 6896991
[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4193307
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxypropanamide
CID 7275620
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 171979500
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 5165137
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4609649
[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4605891
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 3415013) is [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate is CC(Oc1ccc(OCc2ccccc2)cc1)C(=O)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is CSNICQCAUWFWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O5/c1-21(37-25-17-15-24(16-18-25)36-20-23-7-3-2-4-8-23)29(34)33-32-19-22-11-13-26(14-12-22)38-30(35)27-9-5-6-10-28(27)31/h2-19,21H,20H2,1H3,(H,33,34).
What are the key properties of [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 573.44 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 3415013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).