[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

C32H27BrN2O5 — CID 4069532

IUPAC[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCC(Oc1ccc(OCc2ccccc2)cc1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C32H27BrN2O5/c1-23(39-29-16-14-28(15-17-29)38-22-25-10-6-3-7-11-25)32(37)35-34-21-26-20-27(33)13-18-30(26)40-31(36)19-12-24-8-4-2-5-9-24/h2-21,23H,22H2,1H3,(H,35,37)
InChIKeyXCOJHWWUBLFMBO-UHFFFAOYSA-N
MW599.48 g/mol
LogP6.56
Rot. Bonds11

About [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate

[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4069532) has the molecular formula C32H27BrN2O5 and a molecular weight of 599.48 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
PubChem CID4069532
Molecular FormulaC32H27BrN2O5
Molecular Weight599.48 g/mol
Exact Mass598.11
IUPAC Name[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
SMILESCC(Oc1ccc(OCc2ccccc2)cc1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C32H27BrN2O5/c1-23(39-29-16-14-28(15-17-29)38-22-25-10-6-3-7-11-25)32(37)35-34-21-26-20-27(33)13-18-30(26)40-31(36)19-12-24-8-4-2-5-9-24/h2-21,23H,22H2,1H3,(H,35,37)
InChIKeyXCOJHWWUBLFMBO-UHFFFAOYSA-N
XLogP6.56
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4193307
[4-bromo-2-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4318813
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 171979500
[4-bromo-2-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4655202
2-(4-bromophenoxy)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3684614
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
N-(cinnamylideneamino)-2-(4-phenylmethoxyphenoxy)propanamide
CID 6821492
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)propanamide
CID 4674531

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate (CID 4069532) is [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is CC(Oc1ccc(OCc2ccccc2)cc1)C(=O)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is XCOJHWWUBLFMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN2O5/c1-23(39-29-16-14-28(15-17-29)38-22-25-10-6-3-7-11-25)32(37)35-34-21-26-20-27(33)13-18-30(26)40-31(36)19-12-24-8-4-2-5-9-24/h2-21,23H,22H2,1H3,(H,35,37).
What are the key properties of [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate?
[4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 599.48 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4069532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).