(4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone

C22H18Cl3NO2 — CID 40857005

IUPAC(4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone
SMILESCN1C[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H18Cl3NO2/c1-26-11-17(18(12-26)22(27)13-2-4-14(23)5-3-13)21-9-8-20(28-21)16-7-6-15(24)10-19(16)25/h2-10,17-18H,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyGYOAHBGWMYFOGR-ZWKOTPCHSA-N
MW434.75 g/mol
LogP6.43
Rot. Bonds4

About (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone

(4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone (PubChem CID 40857005) has the molecular formula C22H18Cl3NO2 and a molecular weight of 434.75 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone
PubChem CID40857005
Molecular FormulaC22H18Cl3NO2
Molecular Weight434.75 g/mol
Exact Mass433.04
IUPAC Name(4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone
SMILESCN1C[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H18Cl3NO2/c1-26-11-17(18(12-26)22(27)13-2-4-14(23)5-3-13)21-9-8-20(28-21)16-7-6-15(24)10-19(16)25/h2-10,17-18H,11-12H2,1H3/t17-,18+/m0/s1
InChIKeyGYOAHBGWMYFOGR-ZWKOTPCHSA-N
XLogP6.43
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone (CID 40857005) is (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone is CN1C[C@H](c2ccc(-c3ccc(Cl)cc3Cl)o2)[C@H](C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone?
The InChIKey is GYOAHBGWMYFOGR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H18Cl3NO2/c1-26-11-17(18(12-26)22(27)13-2-4-14(23)5-3-13)21-9-8-20(28-21)16-7-6-15(24)10-19(16)25/h2-10,17-18H,11-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone?
(4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone has a molecular weight of 434.75 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S,4R)-4-[5-(2,4-dichlorophenyl)furan-2-yl]-1-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 40857005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).