2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid

C11H12BrNO5 — CID 82857878

IUPAC2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
SMILESCOc1cc(NC(=O)COCC(=O)O)ccc1Br
InChIInChI=1S/C11H12BrNO5/c1-17-9-4-7(2-3-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyOKCRQIGJCYOHRT-UHFFFAOYSA-N
MW318.12 g/mol
LogP1.50
Rot. Bonds6

About 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid

2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid (PubChem CID 82857878) has the molecular formula C11H12BrNO5 and a molecular weight of 318.12 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
PubChem CID82857878
Molecular FormulaC11H12BrNO5
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
SMILESCOc1cc(NC(=O)COCC(=O)O)ccc1Br
InChIInChI=1S/C11H12BrNO5/c1-17-9-4-7(2-3-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyOKCRQIGJCYOHRT-UHFFFAOYSA-N
XLogP1.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-2-ethoxyacetamide
CID 79421127
2-(2-aminophenoxy)-N-(4-bromo-3-methoxyphenyl)acetamide
CID 82858985
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
4-(4-bromo-3-methoxyanilino)-2,2-diethyl-4-oxobutanoic acid
CID 79451102
N-(4-bromo-3-methoxyphenyl)-3-(tert-butylamino)propanamide
CID 82867959
6-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 82867477
N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 82867637
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
N-(4-methoxy-2-methylquinolin-6-yl)-2-[2-[(4-methoxy-2-methylquinolin-6-yl)amino]-2-oxoethoxy]acetamide
CID 44533592
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
CID 164652567
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid (CID 82857878) is 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid is COc1cc(NC(=O)COCC(=O)O)ccc1Br.
What is the InChIKey of 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid?
The InChIKey is OKCRQIGJCYOHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5/c1-17-9-4-7(2-3-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid?
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid has a molecular weight of 318.12 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 82857878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).