(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone

C24H22Cl2N2O3 — CID 156815577

About (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone

(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone (PubChem CID 156815577) has the molecular formula C24H22Cl2N2O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
• PubChem CID: 156815577
• Molecular Formula: C24H22Cl2N2O3
• Molecular Weight: 457.36 g/mol
• Exact Mass: 456.10
• IUPAC Name: (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
• SMILES: O=C(c1ccc(CCO)c(N2CC[C@H](Oc3ncccc3Cl)C2)c1)c1ccccc1Cl
• InChI: InChI=1S/C24H22Cl2N2O3/c25-20-5-2-1-4-19(20)23(30)17-8-7-16(10-13-29)22(14-17)28-12-9-18(15-28)31-24-21(26)6-3-11-27-24/h1-8,11,14,18,29H,9-10,12-13,15H2/t18-/m0/s1
• InChIKey: KUFZAAQHLREVSR-SFHVURJKSA-N
• XLogP: 4.81
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone?

The IUPAC name of (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone (CID 156815577) is (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone.

What is the SMILES notation for (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone?

The canonical SMILES for (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone is O=C(c1ccc(CCO)c(N2CC[C@H](Oc3ncccc3Cl)C2)c1)c1ccccc1Cl.

What is the InChIKey of (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone?

The InChIKey is KUFZAAQHLREVSR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3/c25-20-5-2-1-4-19(20)23(30)17-8-7-16(10-13-29)22(14-17)28-12-9-18(15-28)31-24-21(26)6-3-11-27-24/h1-8,11,14,18,29H,9-10,12-13,15H2/t18-/m0/s1.

What are the key properties of (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone?

(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone has a molecular weight of 457.36 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone is sourced from PubChem (CID 156815577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).