(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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Related Compounds

(E)-N-(1-benzofuran-3-ylmethyl)-3-(2,4-dichlorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 137641816
[4-(4-chlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl](3-methoxyphenyl)methanone
CID 3820836
(5Z)-5-{[5-(2,4-dichlorophenyl)furan-2-yl]methylidene}-3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 2286514
1-(3-(5-(4-Chlorophenyl)-2-furyl)propanoyl)piperidine
CID 22587452
1-(3-(5-(4-Chlorophenyl)-2-furyl)propanoyl)pyrrolidine
CID 24212545
1-(3-(5-(4-Chlorophenyl)-2-furyl)propanoyl)-4-methylpiperidine
CID 24212546
1-(3-(5-(4-Chlorophenyl)-2-furyl)propanoyl)-2-methylpiperidine
CID 24212547
(E)-N-(1-benzofuran-3-ylmethyl)-3-(2,4-dichlorophenyl)-N-methylprop-2-en-1-amine
CID 134559931
5-{[5-(2,4-Dichlorophenyl)-2-furyl]methylene}-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 1580964
(3'R,4'R)-4'-(2-chlorobenzoyl)-3'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione
CID 139234046
(3'R,4'R)-3'-(2-chlorobenzoyl)-4'-[5-(4-chlorophenyl)furan-2-yl]-1'-methylspiro[indene-2,2'-pyrrolidine]-1,3-dione
CID 139234056
[5-(4-Chlorophenyl)-2-methylfuran-3-yl]-pyrrolidin-1-ylmethanone
CID 2742821

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).