2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone

C48H42Cl4N4O6 — CID 167617521

IUPAC2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.O=CCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H22Cl2N2O3.C24H20Cl2N2O3/c2*25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,14,20,29H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2/t2*20-/m00/s1
InChIKeyLYNWQGMVBNBONX-UHUPAWRPSA-N
MW912.70 g/mol
LogP9.83
Rot. Bonds14

About 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone

2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone (PubChem CID 167617521) has the molecular formula C48H42Cl4N4O6 and a molecular weight of 912.70 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
PubChem CID167617521
Molecular FormulaC48H42Cl4N4O6
Molecular Weight912.70 g/mol
Exact Mass910.19
IUPAC Name2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.O=CCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H22Cl2N2O3.C24H20Cl2N2O3/c2*25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,14,20,29H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2/t2*20-/m00/s1
InChIKeyLYNWQGMVBNBONX-UHUPAWRPSA-N
XLogP9.83
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.70
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone (CID 167617521) is 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone is O=C(c1ccc(Cl)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.O=CCc1cc(C(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The InChIKey is LYNWQGMVBNBONX-UHUPAWRPSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3.C24H20Cl2N2O3/c2*25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,14,20,29H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2/t2*20-/m00/s1.
What are the key properties of 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone has a molecular weight of 912.70 g/mol, XLogP of 9.83, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorobenzoyl)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]acetaldehyde;(4-chlorophenyl)-[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone is sourced from PubChem (CID 167617521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).