4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid

C16H19Cl2NO4 — CID 646282

IUPAC4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid
SMILESCCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1
InChIInChI=1S/C16H19Cl2NO4/c1-2-6-23-10-4-3-5-19(9-10)15(20)11-7-13(17)14(18)8-12(11)16(21)22/h7-8,10H,2-6,9H2,1H3,(H,21,22)
InChIKeyJLZMZCOVVOTICF-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.72
Rot. Bonds5

About 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid

4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid (PubChem CID 646282) has the molecular formula C16H19Cl2NO4 and a molecular weight of 360.24 g/mol. Its IUPAC name is 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid
PubChem CID646282
Molecular FormulaC16H19Cl2NO4
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid
SMILESCCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1
InChIInChI=1S/C16H19Cl2NO4/c1-2-6-23-10-4-3-5-19(9-10)15(20)11-7-13(17)14(18)8-12(11)16(21)22/h7-8,10H,2-6,9H2,1H3,(H,21,22)
InChIKeyJLZMZCOVVOTICF-UHFFFAOYSA-N
XLogP3.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Dichloro-2-[(dibenzylamino)carbonyl]benzoic acid
CID 2913725
2,3,4,5-Tetrachloro-6-(morpholin-4-ylcarbonyl)benzoic acid
CID 648309
4,5-Dichloro-2-{[4-(ethoxycarbonyl)-1-piperazinyl]carbonyl}benzoic acid
CID 1080500
4,5-Dichloro-2-(pyrrolidinylcarbonyl)benzoic acid
CID 1121529
4,5-Dichloro-2-(morpholin-4-ylcarbonyl)benzoic acid
CID 2261344
4,5-Dichloro-2-(piperidine-1-carbonyl)benzoic acid
CID 747114
4,5-Dichloro-2-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]carbonyl}benzoic acid
CID 1158591
[3-(3,4-Dichlorophenyl)-3-hydroxypiperidin-1-yl]-phenylmethanone
CID 19692461
3,4,5-Trichloro-2-(2-hydroxyethylcarbamoyl)benzoic acid
CID 20201921
2,3,5-Trichloro-6-(2-hydroxypropylcarbamoyl)benzoic acid
CID 20201977
3-[2-[[4-[(3,4-Dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]benzoic acid
CID 21962862
Tert-butyl 4-butoxy-6,7-dichloro-2-(3-ethoxy-3-oxopropyl)-1-oxoisoquinoline-3-carboxylate
CID 22175182

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid (CID 646282) is 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid is CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1.
What is the InChIKey of 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid?
The InChIKey is JLZMZCOVVOTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO4/c1-2-6-23-10-4-3-5-19(9-10)15(20)11-7-13(17)14(18)8-12(11)16(21)22/h7-8,10H,2-6,9H2,1H3,(H,21,22).
What are the key properties of 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid?
4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid has a molecular weight of 360.24 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(3-propoxypiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 646282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).