methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate

C20H21BrN2O7 — CID 55788990

IUPACmethyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H21BrN2O7/c1-12(30-15-6-4-5-14(21)10-15)19(25)22-23-20(26)13-7-8-16(17(9-13)27-2)29-11-18(24)28-3/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGHMYYMUUPPTZCA-UHFFFAOYSA-N
MW481.30 g/mol
LogP2.24
Rot. Bonds8

About methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate

methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate (PubChem CID 55788990) has the molecular formula C20H21BrN2O7 and a molecular weight of 481.30 g/mol. Its IUPAC name is methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate
PubChem CID55788990
Molecular FormulaC20H21BrN2O7
Molecular Weight481.30 g/mol
Exact Mass480.05
IUPAC Namemethyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)cc1OC
InChIInChI=1S/C20H21BrN2O7/c1-12(30-15-6-4-5-14(21)10-15)19(25)22-23-20(26)13-7-8-16(17(9-13)27-2)29-11-18(24)28-3/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyGHMYYMUUPPTZCA-UHFFFAOYSA-N
XLogP2.24
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-bromophenoxy)propanoyl]-3-(difluoromethoxy)-4-methoxybenzohydrazide
CID 55738119
N'-[2-(4-bromophenoxy)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
CID 42910218
N'-[2-(3-bromophenoxy)propanoyl]-3,4-difluorobenzohydrazide
CID 51192759
N'-[(2S)-2-(3-bromophenoxy)propanoyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9154806
N'-[2-(3-bromophenoxy)propanoyl]-4-propan-2-ylsulfanylbenzohydrazide
CID 55821696
N'-[2-(4-acetylphenoxy)propanoyl]-3,4-dimethoxybenzohydrazide
CID 24554535
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
N'-[2-(3-bromophenoxy)propanoyl]-3-pyrrol-1-ylbenzohydrazide
CID 55406624
2-(3-bromophenoxy)-N'-[2-(3-methoxy-4-methylphenyl)acetyl]propanehydrazide
CID 17496367
N'-[(2R)-2-(3-bromophenoxy)propanoyl]-2,4-dimethylbenzohydrazide
CID 25485792
methyl 2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 55771702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate (CID 55788990) is methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(C(=O)NNC(=O)C(C)Oc2cccc(Br)c2)cc1OC.
What is the InChIKey of methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate?
The InChIKey is GHMYYMUUPPTZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O7/c1-12(30-15-6-4-5-14(21)10-15)19(25)22-23-20(26)13-7-8-16(17(9-13)27-2)29-11-18(24)28-3/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate has a molecular weight of 481.30 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 55788990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).