2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid

C12H14BrNO5 — CID 113295972

IUPAC2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
SMILESCOc1cc(Br)ccc1C(=O)NCCOCC(=O)O
InChIInChI=1S/C12H14BrNO5/c1-18-10-6-8(13)2-3-9(10)12(17)14-4-5-19-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyUBNGMNXLOVSULG-UHFFFAOYSA-N
MW332.15 g/mol
LogP1.29
Rot. Bonds7

About 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid

2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid (PubChem CID 113295972) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
PubChem CID113295972
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
SMILESCOc1cc(Br)ccc1C(=O)NCCOCC(=O)O
InChIInChI=1S/C12H14BrNO5/c1-18-10-6-8(13)2-3-9(10)12(17)14-4-5-19-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyUBNGMNXLOVSULG-UHFFFAOYSA-N
XLogP1.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide
CID 113268416
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 22346935
4-bromo-2-methoxy-N-(2-methylsulfanylethyl)benzamide
CID 78987502
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-2-methoxybenzamide
CID 83121333
4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
CID 78994367
N-benzyl-4-bromo-2-methoxybenzamide
CID 22346886
4-bromo-N-(4-hydroxypentyl)-2-methoxybenzamide
CID 107300567
4-[(4-bromo-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 113295975
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
4-bromo-2-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 78987486

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid (CID 113295972) is 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid is COc1cc(Br)ccc1C(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid?
The InChIKey is UBNGMNXLOVSULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-18-10-6-8(13)2-3-9(10)12(17)14-4-5-19-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid?
2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid has a molecular weight of 332.15 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 113295972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).