2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid

C25H22Cl2N2O4 — CID 110166565

IUPAC2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl
InChIInChI=1S/C25H22Cl2N2O4/c26-17-9-7-16(8-10-17)14-24(30)29-13-3-5-22(29)20-12-11-18(25(31)32)21(28-20)15-33-23-6-2-1-4-19(23)27/h1-2,4,6-12,22H,3,5,13-15H2,(H,31,32)
InChIKeyHUASAVVSAJDSDU-UHFFFAOYSA-N
MW485.37 g/mol
LogP5.57
Rot. Bonds7

About 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid

2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid (PubChem CID 110166565) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
PubChem CID110166565
Molecular FormulaC25H22Cl2N2O4
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl
InChIInChI=1S/C25H22Cl2N2O4/c26-17-9-7-16(8-10-17)14-24(30)29-13-3-5-22(29)20-12-11-18(25(31)32)21(28-20)15-33-23-6-2-1-4-19(23)27/h1-2,4,6-12,22H,3,5,13-15H2,(H,31,32)
InChIKeyHUASAVVSAJDSDU-UHFFFAOYSA-N
XLogP5.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid (CID 110166565) is 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2CCCN2C(=O)Cc2ccc(Cl)cc2)nc1COc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is HUASAVVSAJDSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c26-17-9-7-16(8-10-17)14-24(30)29-13-3-5-22(29)20-12-11-18(25(31)32)21(28-20)15-33-23-6-2-1-4-19(23)27/h1-2,4,6-12,22H,3,5,13-15H2,(H,31,32).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid?
2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 485.37 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-6-[1-[2-(4-chlorophenyl)acetyl]pyrrolidin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110166565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).