[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C29H25BrN2O5 — CID 4175699

IUPAC[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H25BrN2O5/c1-3-35-25-12-9-21(10-13-25)29(34)37-27-15-11-24(30)16-23(27)18-31-32-28(33)19(2)36-26-14-8-20-6-4-5-7-22(20)17-26/h4-19H,3H2,1-2H3,(H,32,33)
InChIKeyWBAXEFGBIFTRER-UHFFFAOYSA-N
MW561.43 g/mol
LogP6.14
Rot. Bonds9

About [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 4175699) has the molecular formula C29H25BrN2O5 and a molecular weight of 561.43 g/mol. Its IUPAC name is [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID4175699
Molecular FormulaC29H25BrN2O5
Molecular Weight561.43 g/mol
Exact Mass560.09
IUPAC Name[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C29H25BrN2O5/c1-3-35-25-12-9-21(10-13-25)29(34)37-27-15-11-24(30)16-23(27)18-31-32-28(33)19(2)36-26-14-8-20-6-4-5-7-22(20)17-26/h4-19H,3H2,1-2H3,(H,32,33)
InChIKeyWBAXEFGBIFTRER-UHFFFAOYSA-N
XLogP6.14
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 56.14
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'}

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Related Compounds

[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 51060328
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3300833
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 4175699) is [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is WBAXEFGBIFTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O5/c1-3-35-25-12-9-21(10-13-25)29(34)37-27-15-11-24(30)16-23(27)18-31-32-28(33)19(2)36-26-14-8-20-6-4-5-7-22(20)17-26/h4-19H,3H2,1-2H3,(H,32,33).
What are the key properties of [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 561.43 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 4175699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).