3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine

C28H24Cl2N2O — CID 86613745

IUPAC3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine
SMILESClc1ccc(C(OC2CN(C(c3ccccc3)c3ccccc3)C2)c2cccnc2Cl)cc1
InChIInChI=1S/C28H24Cl2N2O/c29-23-15-13-22(14-16-23)27(25-12-7-17-31-28(25)30)33-24-18-32(19-24)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,24,26-27H,18-19H2
InChIKeyURXDQNYYOSFKQO-UHFFFAOYSA-N
MW475.42 g/mol
LogP6.97
Rot. Bonds7

About 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine

3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine (PubChem CID 86613745) has the molecular formula C28H24Cl2N2O and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine.

Molecular Properties

Compound Name3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine
PubChem CID86613745
Molecular FormulaC28H24Cl2N2O
Molecular Weight475.42 g/mol
Exact Mass474.13
IUPAC Name3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine
SMILESClc1ccc(C(OC2CN(C(c3ccccc3)c3ccccc3)C2)c2cccnc2Cl)cc1
InChIInChI=1S/C28H24Cl2N2O/c29-23-15-13-22(14-16-23)27(25-12-7-17-31-28(25)30)33-24-18-32(19-24)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,24,26-27H,18-19H2
InChIKeyURXDQNYYOSFKQO-UHFFFAOYSA-N
XLogP6.97
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68906138
2-chloro-3-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine
CID 102045849
2-chloro-3-[(4-chlorophenyl)-[(3R)-piperidin-3-yl]oxymethyl]pyridine
CID 102045851
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 57401755
N-benzyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-[2-(dimethylamino)ethyl]azetidine-1-carboxamide
CID 57399969
3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine;hydrochloride
CID 68902343
3-[(4-chlorophenyl)-phenylmethoxy]azetidine
CID 131865154
1-benzhydryl-3-[(4-methylsulfonylphenyl)-[2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68902535
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 166404625
N-(benzenesulfonyl)-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 68942165
N-tert-butyl-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177
4-[(R)-(4-chlorophenyl)-phenylmethoxy]piperidine
CID 93492477

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine?
The IUPAC name of 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine (CID 86613745) is 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine.
What is the SMILES notation for 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine?
The canonical SMILES for 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine is Clc1ccc(C(OC2CN(C(c3ccccc3)c3ccccc3)C2)c2cccnc2Cl)cc1.
What is the InChIKey of 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine?
The InChIKey is URXDQNYYOSFKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O/c29-23-15-13-22(14-16-23)27(25-12-7-17-31-28(25)30)33-24-18-32(19-24)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,24,26-27H,18-19H2.
What are the key properties of 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine?
3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine has a molecular weight of 475.42 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine is sourced from PubChem (CID 86613745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).