3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid

C19H20BrNO4 — CID 54855870

IUPAC3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C19H20BrNO4/c1-19(2,3)13-7-8-16(15(20)10-13)25-11-17(22)21-14-6-4-5-12(9-14)18(23)24/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyAKCGYCDXQSOCBX-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.46
Rot. Bonds5

About 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid

3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid (PubChem CID 54855870) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
PubChem CID54855870
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C19H20BrNO4/c1-19(2,3)13-7-8-16(15(20)10-13)25-11-17(22)21-14-6-4-5-12(9-14)18(23)24/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyAKCGYCDXQSOCBX-UHFFFAOYSA-N
XLogP4.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231891
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
N-benzyl-3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-methylbenzamide
CID 26162998
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086768
N-(3-acetylphenyl)-2-(2,4-ditert-butylphenoxy)acetamide
CID 17356505
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
CID 17194089
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid (CID 54855870) is 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid is CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is AKCGYCDXQSOCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-19(2,3)13-7-8-16(15(20)10-13)25-11-17(22)21-14-6-4-5-12(9-14)18(23)24/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid?
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 406.28 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 54855870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).