methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate

C18H21BrN2O4 — CID 169386451

IUPACmethyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Br)cc(CNNc2ccccc2)cc1OC
InChIInChI=1S/C18H21BrN2O4/c1-12(18(22)24-3)25-17-15(19)9-13(10-16(17)23-2)11-20-21-14-7-5-4-6-8-14/h4-10,12,20-21H,11H2,1-3H3
InChIKeyKAEIIHUTZYAKQF-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.51
Rot. Bonds8

About methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate

methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate (PubChem CID 169386451) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
PubChem CID169386451
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Namemethyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Br)cc(CNNc2ccccc2)cc1OC
InChIInChI=1S/C18H21BrN2O4/c1-12(18(22)24-3)25-17-15(19)9-13(10-16(17)23-2)11-20-21-14-7-5-4-6-8-14/h4-10,12,20-21H,11H2,1-3H3
InChIKeyKAEIIHUTZYAKQF-UHFFFAOYSA-N
XLogP3.51
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.51
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

methyl 2-[2-bromo-6-ethoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate
CID 169386452
[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenyl] benzoate
CID 169386305
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
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386308
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylpropanamide
CID 43622338
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60890045
1-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386843
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]propanoate
CID 168613073
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66527723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate?
The IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate (CID 169386451) is methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate is COC(=O)C(C)Oc1c(Br)cc(CNNc2ccccc2)cc1OC.
What is the InChIKey of methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate?
The InChIKey is KAEIIHUTZYAKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-12(18(22)24-3)25-17-15(19)9-13(10-16(17)23-2)11-20-21-14-7-5-4-6-8-14/h4-10,12,20-21H,11H2,1-3H3.
What are the key properties of methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate?
methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate has a molecular weight of 409.28 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]propanoate is sourced from PubChem (CID 169386451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).