3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid

C12H13Cl2NO4 — CID 43516130

IUPAC3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
SMILESCC(C)NC(=O)COc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c1-6(2)15-10(16)5-19-11-8(12(17)18)3-7(13)4-9(11)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPEMSTKBABVOPFI-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.60
Rot. Bonds5

About 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid

3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid (PubChem CID 43516130) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
PubChem CID43516130
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
SMILESCC(C)NC(=O)COc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c1-6(2)15-10(16)5-19-11-8(12(17)18)3-7(13)4-9(11)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPEMSTKBABVOPFI-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-2-(2,4,6-trichlorophenoxy)acetamide;hydrate
CID 131860957
3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 43516070
2-[2-(2-aminobutyl)-4,6-dichlorophenoxy]-N-propan-2-ylacetamide
CID 60907916
2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43515791
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
2-(2-acetyl-4,6-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7640031
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
2-propan-2-ylsulfanyl-2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]acetic acid
CID 54145321
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
2-(2-bromo-4,6-dichlorophenoxy)-N-(1-phenylethyl)acetamide
CID 17095318
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
3,5-dichloro-2-(3-fluoropropoxy)benzoic acid
CID 81106842

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid (CID 43516130) is 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid is CC(C)NC(=O)COc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid?
The InChIKey is PEMSTKBABVOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-6(2)15-10(16)5-19-11-8(12(17)18)3-7(13)4-9(11)14/h3-4,6H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid?
3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid has a molecular weight of 306.15 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 43516130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).