[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate

C24H21BrN2O4 — CID 4619205

IUPAC[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccccc3Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-16-7-11-19(12-8-16)24(29)31-20-13-9-18(10-14-20)15-26-27-23(28)17(2)30-22-6-4-3-5-21(22)25/h3-15,17H,1-2H3,(H,27,28)
InChIKeyCAWMEBGLFUXWIB-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.89
Rot. Bonds7

About [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 4619205) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID4619205
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccccc3Br)cc2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-16-7-11-19(12-8-16)24(29)31-20-13-9-18(10-14-20)15-26-27-23(28)17(2)30-22-6-4-3-5-21(22)25/h3-15,17H,1-2H3,(H,27,28)
InChIKeyCAWMEBGLFUXWIB-UHFFFAOYSA-N
XLogP4.89
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380
2-(2-bromophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]propanamide
CID 2852290
[4-[[(2-methoxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3457631
N-[(4-methylphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939949
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4091202
4-[(E)-[[(2R)-2-(2-methylphenoxy)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 39365688
[4-[[2-(4-phenylmethoxyphenoxy)propanoylhydrazinylidene]methyl]phenyl] benzoate
CID 4048506
2-(2-bromophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
CID 4539144
[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6025641
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 4619205) is [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccccc3Br)cc2)cc1.
What is the InChIKey of [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is CAWMEBGLFUXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-16-7-11-19(12-8-16)24(29)31-20-13-9-18(10-14-20)15-26-27-23(28)17(2)30-22-6-4-3-5-21(22)25/h3-15,17H,1-2H3,(H,27,28).
What are the key properties of [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 481.35 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4619205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).