5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid

C15H20BrNO4 — CID 103601812

IUPAC5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
SMILESCC(C)N(C(=O)COc1ccc(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H20BrNO4/c1-9(2)17(10(3)4)14(18)8-21-13-6-5-11(16)7-12(13)15(19)20/h5-7,9-10H,8H2,1-4H3,(H,19,20)
InChIKeyPTXUFNDNZABPSX-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.17
Rot. Bonds6

About 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid

5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 103601812) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
PubChem CID103601812
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
SMILESCC(C)N(C(=O)COc1ccc(Br)cc1C(=O)O)C(C)C
InChIInChI=1S/C15H20BrNO4/c1-9(2)17(10(3)4)14(18)8-21-13-6-5-11(16)7-12(13)15(19)20/h5-7,9-10H,8H2,1-4H3,(H,19,20)
InChIKeyPTXUFNDNZABPSX-UHFFFAOYSA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid
CID 103601808
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
2-(2-bromo-4-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 965418
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
CID 103604048
5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]benzoic acid
CID 107729528
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
2-(2-acetyl-5-bromophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 103804067
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid (CID 103601812) is 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid is CC(C)N(C(=O)COc1ccc(Br)cc1C(=O)O)C(C)C.
What is the InChIKey of 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is PTXUFNDNZABPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(2)17(10(3)4)14(18)8-21-13-6-5-11(16)7-12(13)15(19)20/h5-7,9-10H,8H2,1-4H3,(H,19,20).
What are the key properties of 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid?
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 103601812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).