2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

C22H26ClNO4 — CID 55832597

IUPAC2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)C(C)Oc2cc(C)ccc2Cl)c(OC)c1
InChIInChI=1S/C22H26ClNO4/c1-14-7-10-18(23)21(12-14)28-15(2)22(25)24-11-5-6-19(24)17-9-8-16(26-3)13-20(17)27-4/h7-10,12-13,15,19H,5-6,11H2,1-4H3
InChIKeyACDPLFPEKNKTCO-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.80
Rot. Bonds6

About 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 55832597) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID55832597
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCN2C(=O)C(C)Oc2cc(C)ccc2Cl)c(OC)c1
InChIInChI=1S/C22H26ClNO4/c1-14-7-10-18(23)21(12-14)28-15(2)22(25)24-11-5-6-19(24)17-9-8-16(26-3)13-20(17)27-4/h7-10,12-13,15,19H,5-6,11H2,1-4H3
InChIKeyACDPLFPEKNKTCO-UHFFFAOYSA-N
XLogP4.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51923923
4-[1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 51213170
(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365437
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120984568
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
(2R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
CID 92596316
4-chloro-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 55441059
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60503715
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 55832597) is 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is COc1ccc(C2CCCN2C(=O)C(C)Oc2cc(C)ccc2Cl)c(OC)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ACDPLFPEKNKTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-14-7-10-18(23)21(12-14)28-15(2)22(25)24-11-5-6-19(24)17-9-8-16(26-3)13-20(17)27-4/h7-10,12-13,15,19H,5-6,11H2,1-4H3.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 403.91 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 55832597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).