ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate

C16H15BrN2O3 — CID 168530326

IUPACethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C=NN)c(Br)c2)cc1
InChIInChI=1S/C16H15BrN2O3/c1-2-21-16(20)11-3-6-13(7-4-11)22-14-8-5-12(10-19-18)15(17)9-14/h3-10H,2,18H2,1H3
InChIKeyKLTAJLXZQZIUSF-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.71
Rot. Bonds5

About ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate

ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate (PubChem CID 168530326) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate
PubChem CID168530326
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Nameethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C=NN)c(Br)c2)cc1
InChIInChI=1S/C16H15BrN2O3/c1-2-21-16(20)11-3-6-13(7-4-11)22-14-8-5-12(10-19-18)15(17)9-14/h3-10H,2,18H2,1H3
InChIKeyKLTAJLXZQZIUSF-UHFFFAOYSA-N
XLogP3.71
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate?
The IUPAC name of ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate (CID 168530326) is ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate.
What is the SMILES notation for ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate?
The canonical SMILES for ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate is CCOC(=O)c1ccc(Oc2ccc(C=NN)c(Br)c2)cc1.
What is the InChIKey of ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate?
The InChIKey is KLTAJLXZQZIUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-2-21-16(20)11-3-6-13(7-4-11)22-14-8-5-12(10-19-18)15(17)9-14/h3-10H,2,18H2,1H3.
What are the key properties of ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate?
ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate has a molecular weight of 363.21 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-methanehydrazonoylphenoxy)benzoate is sourced from PubChem (CID 168530326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).