4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one

C23H25Cl2N3O2 — CID 60620932

IUPAC4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCn1c(C2CCCN2C(=O)CCCOc2cccc(Cl)c2Cl)nc2ccccc21
InChIInChI=1S/C23H25Cl2N3O2/c1-2-27-18-10-4-3-9-17(18)26-23(27)19-11-6-14-28(19)21(29)13-7-15-30-20-12-5-8-16(24)22(20)25/h3-5,8-10,12,19H,2,6-7,11,13-15H2,1H3
InChIKeyYBCSOYOEXDFPKP-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.89
Rot. Bonds7

About 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one

4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 60620932) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID60620932
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESCCn1c(C2CCCN2C(=O)CCCOc2cccc(Cl)c2Cl)nc2ccccc21
InChIInChI=1S/C23H25Cl2N3O2/c1-2-27-18-10-4-3-9-17(18)26-23(27)19-11-6-14-28(19)21(29)13-7-15-30-20-12-5-8-16(24)22(20)25/h3-5,8-10,12,19H,2,6-7,11,13-15H2,1H3
InChIKeyYBCSOYOEXDFPKP-UHFFFAOYSA-N
XLogP5.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735857
1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571174
2-cyclopentyloxy-1-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95286829
1-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745323
2-(cyclopropylmethylamino)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119872625
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851
3-amino-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119872639
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119872644
1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264735
1-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 39115786
1-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 43837383
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 60620932) is 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one is CCn1c(C2CCCN2C(=O)CCCOc2cccc(Cl)c2Cl)nc2ccccc21.
What is the InChIKey of 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is YBCSOYOEXDFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-2-27-18-10-4-3-9-17(18)26-23(27)19-11-6-14-28(19)21(29)13-7-15-30-20-12-5-8-16(24)22(20)25/h3-5,8-10,12,19H,2,6-7,11,13-15H2,1H3.
What are the key properties of 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 446.38 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenoxy)-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 60620932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).