[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C28H23BrN2O5 — CID 51060241

IUPAC[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H23BrN2O5/c1-2-34-25-16-19(12-14-23(25)36-28(33)21-9-4-3-5-10-21)17-30-31-26(32)18-35-24-15-13-20-8-6-7-11-22(20)27(24)29/h3-17H,2,18H2,1H3,(H,31,32)/b30-17+
InChIKeyJHMDIWKMIHILCW-OCSSWDANSA-N
MW547.41 g/mol
LogP5.75
Rot. Bonds9

About [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 51060241) has the molecular formula C28H23BrN2O5 and a molecular weight of 547.41 g/mol. Its IUPAC name is [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
PubChem CID51060241
Molecular FormulaC28H23BrN2O5
Molecular Weight547.41 g/mol
Exact Mass546.08
IUPAC Name[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H23BrN2O5/c1-2-34-25-16-19(12-14-23(25)36-28(33)21-9-4-3-5-10-21)17-30-31-26(32)18-35-24-15-13-20-8-6-7-11-22(20)27(24)29/h3-17H,2,18H2,1H3,(H,31,32)/b30-17+
InChIKeyJHMDIWKMIHILCW-OCSSWDANSA-N
XLogP5.75
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.41
LogP ≤ 55.75
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-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[2-ethoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6142763
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
[2-ethoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 3513303
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 6876568
[2-ethoxy-4-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4651543
[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 5020169
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 41145133

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The IUPAC name of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 51060241) is [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.
What is the SMILES notation for [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The canonical SMILES for [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
The InChIKey is JHMDIWKMIHILCW-OCSSWDANSA-N. The full InChI is InChI=1S/C28H23BrN2O5/c1-2-34-25-16-19(12-14-23(25)36-28(33)21-9-4-3-5-10-21)17-30-31-26(32)18-35-24-15-13-20-8-6-7-11-22(20)27(24)29/h3-17H,2,18H2,1H3,(H,31,32)/b30-17+.
What are the key properties of [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?
[4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 547.41 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 51060241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).