[1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone

C23H25Cl2NO3 — CID 174533650

IUPAC[1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone
SMILESCOCOC1CC(C(=O)C2CC(c3cccc(Cl)c3)CN2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25Cl2NO3/c1-28-14-29-20-11-23(12-20,17-5-7-18(24)8-6-17)22(27)21-10-16(13-26-21)15-3-2-4-19(25)9-15/h2-9,16,20-21,26H,10-14H2,1H3
InChIKeyFKQLEIRFXZHUQS-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.73
Rot. Bonds7

About [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone

[1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone (PubChem CID 174533650) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone
PubChem CID174533650
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name[1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone
SMILESCOCOC1CC(C(=O)C2CC(c3cccc(Cl)c3)CN2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H25Cl2NO3/c1-28-14-29-20-11-23(12-20,17-5-7-18(24)8-6-17)22(27)21-10-16(13-26-21)15-3-2-4-19(25)9-15/h2-9,16,20-21,26H,10-14H2,1H3
InChIKeyFKQLEIRFXZHUQS-UHFFFAOYSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone (CID 174533650) is [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone is COCOC1CC(C(=O)C2CC(c3cccc(Cl)c3)CN2)(c2ccc(Cl)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone?
The InChIKey is FKQLEIRFXZHUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-28-14-29-20-11-23(12-20,17-5-7-18(24)8-6-17)22(27)21-10-16(13-26-21)15-3-2-4-19(25)9-15/h2-9,16,20-21,26H,10-14H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone?
[1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone has a molecular weight of 434.36 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(methoxymethoxy)cyclobutyl]-[4-(3-chlorophenyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 174533650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).