5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid

C13H16ClNO4 — CID 43216932

IUPAC5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)CNC(=O)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8(2)6-15-12(16)7-19-11-4-3-9(14)5-10(11)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKSWUSHLDUFBRNM-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.19
Rot. Bonds6

About 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid

5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid (PubChem CID 43216932) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
PubChem CID43216932
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)CNC(=O)COc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8(2)6-15-12(16)7-19-11-4-3-9(14)5-10(11)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKSWUSHLDUFBRNM-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 45304092
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 60676595
2-[4-chloro-2-[1-(methylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62074574
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
2-(2-acetyl-4-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7167691
2-[2-(aminomethyl)-5-chlorophenoxy]-N-(2-methylpropyl)acetamide
CID 113277203
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
5-chloro-2-[2-(3,5-dimethylanilino)-2-oxoethoxy]benzoic acid
CID 45417864
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812
2-(2,4-dichlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915108
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid (CID 43216932) is 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid is CC(C)CNC(=O)COc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is KSWUSHLDUFBRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)6-15-12(16)7-19-11-4-3-9(14)5-10(11)13(17)18/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid?
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43216932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).