methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate

C18H18BrNO5 — CID 170315288

IUPACmethyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=O)NCCOc2ccccc2Br)ccc1OC
InChIInChI=1S/C18H18BrNO5/c1-23-15-8-7-12(11-13(15)18(22)24-2)17(21)20-9-10-25-16-6-4-3-5-14(16)19/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyFZWVDKWTQQLTMN-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.05
Rot. Bonds7

About methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate

methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate (PubChem CID 170315288) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate
PubChem CID170315288
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Namemethyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=O)NCCOc2ccccc2Br)ccc1OC
InChIInChI=1S/C18H18BrNO5/c1-23-15-8-7-12(11-13(15)18(22)24-2)17(21)20-9-10-25-16-6-4-3-5-14(16)19/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyFZWVDKWTQQLTMN-UHFFFAOYSA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 610361
methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 36942712
3,4-dimethoxy-N-[2-(2-propan-2-ylphenoxy)ethyl]benzamide
CID 99099115
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
4-methoxy-3-methyl-N-(2-phenoxyethyl)benzamide
CID 100543454
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 43009457
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-methoxybenzamide
CID 113102932
3-(dimethylsulfamoyl)-4-methoxy-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 46562527
2-(2-bromophenyl)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 113099769
N-[2-(2-bromophenoxy)ethyl]-2-methylpropanamide
CID 113099538
N-[2-(2,4-difluorophenoxy)ethyl]-2-methoxybenzamide
CID 113102332
N-[2-(2-chlorophenoxy)ethyl]-6-methoxynaphthalene-2-carboxamide
CID 5302938

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate (CID 170315288) is methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate is COC(=O)c1cc(C(=O)NCCOc2ccccc2Br)ccc1OC.
What is the InChIKey of methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate?
The InChIKey is FZWVDKWTQQLTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-23-15-8-7-12(11-13(15)18(22)24-2)17(21)20-9-10-25-16-6-4-3-5-14(16)19/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate?
methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate has a molecular weight of 408.25 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-bromophenoxy)ethylcarbamoyl]-2-methoxybenzoate is sourced from PubChem (CID 170315288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).