[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate

C21H19BrN2O3 — CID 169386305

IUPAC[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate
SMILESCOc1cc(CNNc2ccccc2)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H19BrN2O3/c1-26-19-13-15(14-23-24-17-10-6-3-7-11-17)12-18(22)20(19)27-21(25)16-8-4-2-5-9-16/h2-13,23-24H,14H2,1H3
InChIKeyQJBFRPZSYSAAPA-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.79
Rot. Bonds7

About [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate

[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate (PubChem CID 169386305) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate
PubChem CID169386305
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate
SMILESCOc1cc(CNNc2ccccc2)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H19BrN2O3/c1-26-19-13-15(14-23-24-17-10-6-3-7-11-17)12-18(22)20(19)27-21(25)16-8-4-2-5-9-16/h2-13,23-24H,14H2,1H3
InChIKeyQJBFRPZSYSAAPA-UHFFFAOYSA-N
XLogP4.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
CID 169386451
2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]-N-phenylacetamide
CID 169386318
2-[2,6-dimethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetic acid
CID 169385803
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386308
methyl 2-[2-bromo-6-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
CID 169386452
1-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386843
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[4-[(2-phenylhydrazinyl)methyl]phenyl] 3-methylbenzoate
CID 169386055
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
(2,4,6-tribromophenyl) benzoate
CID 13070430
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate (CID 169386305) is [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate is COc1cc(CNNc2ccccc2)cc(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate?
The InChIKey is QJBFRPZSYSAAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-26-19-13-15(14-23-24-17-10-6-3-7-11-17)12-18(22)20(19)27-21(25)16-8-4-2-5-9-16/h2-13,23-24H,14H2,1H3.
What are the key properties of [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate?
[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate has a molecular weight of 427.30 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate is sourced from PubChem (CID 169386305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).