2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid

C18H18BrNO4 — CID 53264106

IUPAC2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid
SMILESCCCc1ccc(OCC(=O)Nc2ccccc2C(=O)O)c(Br)c1
InChIInChI=1S/C18H18BrNO4/c1-2-5-12-8-9-16(14(19)10-12)24-11-17(21)20-15-7-4-3-6-13(15)18(22)23/h3-4,6-10H,2,5,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyQFQYXQLCUPZCMI-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.12
Rot. Bonds7

About 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid

2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid (PubChem CID 53264106) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid
PubChem CID53264106
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid
SMILESCCCc1ccc(OCC(=O)Nc2ccccc2C(=O)O)c(Br)c1
InChIInChI=1S/C18H18BrNO4/c1-2-5-12-8-9-16(14(19)10-12)24-11-17(21)20-15-7-4-3-6-13(15)18(22)23/h3-4,6-10H,2,5,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyQFQYXQLCUPZCMI-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-2-(2-bromo-4-propylphenoxy)acetamide
CID 19202630
2-(2-bromo-4-propylphenoxy)-N-(4-phenylmethoxyphenyl)acetamide
CID 19201692
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 4929765
2-(2-bromo-4-propylphenoxy)-N-(2-phenylethyl)acetamide
CID 19201978
2-(2-bromo-4-ethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 4932497
2-(2-bromo-4-propylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 19202395
2-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-ethylbenzamide
CID 4949434
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-(2-bromophenyl)acetamide
CID 63052653
N-(2-bromo-4-nitrophenyl)-2-(2-bromo-4-propylphenoxy)acetamide
CID 19202464
2-(2-bromo-4-propylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 19201701
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoic acid
CID 45426301
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 17350181

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid (CID 53264106) is 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid is CCCc1ccc(OCC(=O)Nc2ccccc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is QFQYXQLCUPZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-2-5-12-8-9-16(14(19)10-12)24-11-17(21)20-15-7-4-3-6-13(15)18(22)23/h3-4,6-10H,2,5,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid?
2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 392.25 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 53264106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).