[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate

C24H19BrN2O4 — CID 3278536

IUPAC[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(C=NNC(=O)c2ccc(Br)cc2)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H19BrN2O4/c1-30-22-15-18(16-26-27-24(29)19-9-11-20(25)12-10-19)7-13-21(22)31-23(28)14-8-17-5-3-2-4-6-17/h2-16H,1H3,(H,27,29)
InChIKeyTXTRXOCRLLFQNH-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.84
Rot. Bonds7

About [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate

[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate (PubChem CID 3278536) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
PubChem CID3278536
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(C=NNC(=O)c2ccc(Br)cc2)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H19BrN2O4/c1-30-22-15-18(16-26-27-24(29)19-9-11-20(25)12-10-19)7-13-21(22)31-23(28)14-8-17-5-3-2-4-6-17/h2-16H,1H3,(H,27,29)
InChIKeyTXTRXOCRLLFQNH-UHFFFAOYSA-N
XLogP4.84
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.84
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-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 6243829
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6254782
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721
[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126226023
[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126013242
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126231172
4-bromo-N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 5339727
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate (CID 3278536) is [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate is COc1cc(C=NNC(=O)c2ccc(Br)cc2)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
The InChIKey is TXTRXOCRLLFQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-30-22-15-18(16-26-27-24(29)19-9-11-20(25)12-10-19)7-13-21(22)31-23(28)14-8-17-5-3-2-4-6-17/h2-16H,1H3,(H,27,29).
What are the key properties of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate?
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate has a molecular weight of 479.33 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3278536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).