2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid

C24H29ClN2O4 — CID 129456548

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCOc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C24H29ClN2O4/c1-3-4-7-23(28)27-13-5-6-22(27)21-11-9-18(24(29)30)20(26-21)12-14-31-17-8-10-19(25)16(2)15-17/h8-11,15,22H,3-7,12-14H2,1-2H3,(H,29,30)/t22-/m1/s1
InChIKeyMERXOZNTTMYTHP-JOCHJYFZSA-N
MW444.96 g/mol
LogP5.22
Rot. Bonds9

About 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid

2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 129456548) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
PubChem CID129456548
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESCCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCOc2ccc(Cl)c(C)c2)n1
InChIInChI=1S/C24H29ClN2O4/c1-3-4-7-23(28)27-13-5-6-22(27)21-11-9-18(24(29)30)20(26-21)12-14-31-17-8-10-19(25)16(2)15-17/h8-11,15,22H,3-7,12-14H2,1-2H3,(H,29,30)/t22-/m1/s1
InChIKeyMERXOZNTTMYTHP-JOCHJYFZSA-N
XLogP5.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124984796
2-[2-(4-fluorophenyl)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 124961750
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125020957
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxylic acid
CID 125024140
6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 110162010
2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162741
2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 129398154
6-[(2R)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 125022134
2-[2-(4-fluorophenyl)ethyl]-6-[1-(3-methylbutanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162021
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110166565

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 129456548) is 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid is CCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCOc2ccc(Cl)c(C)c2)n1.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is MERXOZNTTMYTHP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-3-4-7-23(28)27-13-5-6-22(27)21-11-9-18(24(29)30)20(26-21)12-14-31-17-8-10-19(25)16(2)15-17/h8-11,15,22H,3-7,12-14H2,1-2H3,(H,29,30)/t22-/m1/s1.
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid?
2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 444.96 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethyl]-6-[(2R)-1-pentanoylpyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 129456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).