5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid

C17H24ClNO5 — CID 175661863

IUPAC5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
SMILESCC(C)N(CCOc1ccc(Cl)cc1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO5/c1-11(2)19(16(22)24-17(3,4)5)8-9-23-14-7-6-12(18)10-13(14)15(20)21/h6-7,10-11H,8-9H2,1-5H3,(H,20,21)
InChIKeyOAOPNAVLSLWEJV-UHFFFAOYSA-N
MW357.83 g/mol
LogP4.06
Rot. Bonds6

About 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid

5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid (PubChem CID 175661863) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
PubChem CID175661863
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Name5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
SMILESCC(C)N(CCOc1ccc(Cl)cc1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClNO5/c1-11(2)19(16(22)24-17(3,4)5)8-9-23-14-7-6-12(18)10-13(14)15(20)21/h6-7,10-11H,8-9H2,1-5H3,(H,20,21)
InChIKeyOAOPNAVLSLWEJV-UHFFFAOYSA-N
XLogP4.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721771
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
CID 67057095
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid (CID 175661863) is 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid is CC(C)N(CCOc1ccc(Cl)cc1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid?
The InChIKey is OAOPNAVLSLWEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO5/c1-11(2)19(16(22)24-17(3,4)5)8-9-23-14-7-6-12(18)10-13(14)15(20)21/h6-7,10-11H,8-9H2,1-5H3,(H,20,21).
What are the key properties of 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid?
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid has a molecular weight of 357.83 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid is sourced from PubChem (CID 175661863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).