3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid

C18H19ClN2O3 — CID 136550174

IUPAC3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCN2CCC(c3cccnc3)C2)c(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c19-16-10-13(18(22)23)3-4-17(16)24-9-8-21-7-5-15(12-21)14-2-1-6-20-11-14/h1-4,6,10-11,15H,5,7-9,12H2,(H,22,23)
InChIKeyMTUTWHMNLMJAFE-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.30
Rot. Bonds6

About 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid

3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 136550174) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID136550174
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCN2CCC(c3cccnc3)C2)c(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c19-16-10-13(18(22)23)3-4-17(16)24-9-8-21-7-5-15(12-21)14-2-1-6-20-11-14/h1-4,6,10-11,15H,5,7-9,12H2,(H,22,23)
InChIKeyMTUTWHMNLMJAFE-UHFFFAOYSA-N
XLogP3.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid (CID 136550174) is 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid is O=C(O)c1ccc(OCCN2CCC(c3cccnc3)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is MTUTWHMNLMJAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-16-10-13(18(22)23)3-4-17(16)24-9-8-21-7-5-15(12-21)14-2-1-6-20-11-14/h1-4,6,10-11,15H,5,7-9,12H2,(H,22,23).
What are the key properties of 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid?
3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-pyridin-3-ylpyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 136550174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).