methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate

C18H18BrNO4 — CID 19201785

IUPACmethyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)c(Br)c1
InChIInChI=1S/C18H18BrNO4/c1-3-12-7-8-16(15(19)9-12)24-11-17(21)20-14-6-4-5-13(10-14)18(22)23-2/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyKNAFIWIGMVSJKV-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate

methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate (PubChem CID 19201785) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
PubChem CID19201785
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Namemethyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)c(Br)c1
InChIInChI=1S/C18H18BrNO4/c1-3-12-7-8-16(15(19)9-12)24-11-17(21)20-14-6-4-5-13(10-14)18(22)23-2/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyKNAFIWIGMVSJKV-UHFFFAOYSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222658
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231336
N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015265
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189191
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17170552
2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 26157958
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221948
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
2-(2-bromo-4-ethylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086692

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate (CID 19201785) is methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate is CCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)c(Br)c1.
What is the InChIKey of methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
The InChIKey is KNAFIWIGMVSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-12-7-8-16(15(19)9-12)24-11-17(21)20-14-6-4-5-13(10-14)18(22)23-2/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate?
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate has a molecular weight of 392.25 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19201785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).