propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate

C20H25BrN2O4 — CID 169386474

IUPACpropan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate
SMILESCCOc1cc(CNNc2ccccc2)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C20H25BrN2O4/c1-4-25-18-10-15(12-22-23-16-8-6-5-7-9-16)17(21)11-19(18)26-13-20(24)27-14(2)3/h5-11,14,22-23H,4,12-13H2,1-3H3
InChIKeyMYBOIEFELASKMZ-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.29
Rot. Bonds10

About propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate

propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate (PubChem CID 169386474) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate
PubChem CID169386474
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Namepropan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate
SMILESCCOc1cc(CNNc2ccccc2)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C20H25BrN2O4/c1-4-25-18-10-15(12-22-23-16-8-6-5-7-9-16)17(21)11-19(18)26-13-20(24)27-14(2)3/h5-11,14,22-23H,4,12-13H2,1-3H3
InChIKeyMYBOIEFELASKMZ-UHFFFAOYSA-N
XLogP4.29
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-phenylhydrazine
CID 169386040
1-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386338
1-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386277
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 27100868
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
methyl 2-[2-bromo-6-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
CID 169386452
2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844
2-(2-bromo-4,5-diethoxyphenyl)-N-(3-methylphenyl)acetamide
CID 9039211

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate (CID 169386474) is propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate is CCOc1cc(CNNc2ccccc2)c(Br)cc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate?
The InChIKey is MYBOIEFELASKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-4-25-18-10-15(12-22-23-16-8-6-5-7-9-16)17(21)11-19(18)26-13-20(24)27-14(2)3/h5-11,14,22-23H,4,12-13H2,1-3H3.
What are the key properties of propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate?
propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate has a molecular weight of 437.33 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-2-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]acetate is sourced from PubChem (CID 169386474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).