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

C24H22Cl2N2O3 — CID 156814320

IUPAC(3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
SMILESO=C(c1cccc(Cl)c1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H22Cl2N2O3/c25-19-4-1-3-17(14-19)23(30)18-6-7-22(16(13-18)9-12-29)28-11-8-20(15-28)31-24-21(26)5-2-10-27-24/h1-7,10,13-14,20,29H,8-9,11-12,15H2/t20-/m0/s1
InChIKeyJNZGLECXSHANPS-FQEVSTJZSA-N
MW457.36 g/mol
LogP4.81
Rot. Bonds7

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

(3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone (PubChem CID 156814320) has the molecular formula C24H22Cl2N2O3 and a molecular weight of 457.36 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
PubChem CID156814320
Molecular FormulaC24H22Cl2N2O3
Molecular Weight457.36 g/mol
Exact Mass456.10
IUPAC Name(3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
SMILESO=C(c1cccc(Cl)c1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H22Cl2N2O3/c25-19-4-1-3-17(14-19)23(30)18-6-7-22(16(13-18)9-12-29)28-11-8-20(15-28)31-24-21(26)5-2-10-27-24/h1-7,10,13-14,20,29H,8-9,11-12,15H2/t20-/m0/s1
InChIKeyJNZGLECXSHANPS-FQEVSTJZSA-N
XLogP4.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone (CID 156814320) is (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone is O=C(c1cccc(Cl)c1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The InChIKey is JNZGLECXSHANPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3/c25-19-4-1-3-17(14-19)23(30)18-6-7-22(16(13-18)9-12-29)28-11-8-20(15-28)31-24-21(26)5-2-10-27-24/h1-7,10,13-14,20,29H,8-9,11-12,15H2/t20-/m0/s1.
What are the key properties of (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
(3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(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 (3-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone is sourced from PubChem (CID 156814320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).