(3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone

C18H17Cl2NO2 — CID 155538948

IUPAC(3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C18H17Cl2NO2/c19-14-9-15(20)17(16(22)10-14)18(23)21-7-6-13(11-21)8-12-4-2-1-3-5-12/h1-5,9-10,13,22H,6-8,11H2
InChIKeyVCRGMVPGHBLRIQ-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.40
Rot. Bonds3

About (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone

(3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone (PubChem CID 155538948) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone
PubChem CID155538948
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name(3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C18H17Cl2NO2/c19-14-9-15(20)17(16(22)10-14)18(23)21-7-6-13(11-21)8-12-4-2-1-3-5-12/h1-5,9-10,13,22H,6-8,11H2
InChIKeyVCRGMVPGHBLRIQ-UHFFFAOYSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-{6-Azaspiro[3.4]octane-6-carbonyl}-3,5-dichlorophenol
CID 75426260
(4-Benzylpiperidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone
CID 155520428
6-Azaspiro[3.5]nonan-6-yl-(2,4-dichloro-6-hydroxyphenyl)methanone
CID 155520631
(2,4-Dichloro-6-hydroxyphenyl)-[3-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 155524672
(2,4-dichloro-6-hydroxyphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 155540676
6-Azaspiro[3.4]octan-6-yl-(2-chloro-4-fluoro-6-hydroxyphenyl)methanone
CID 155541999
(2,4-Dichloro-6-hydroxyphenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 155542737
(2,4-Dichloro-6-hydroxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 155551821
5-Azaspiro[2.4]heptan-5-yl-(2,4-dichloro-6-hydroxyphenyl)methanone
CID 155556960
(2,4-Dichloro-6-hydroxyphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 155560830
5-chloro-N-[(2,4-dichlorophenyl)methyl]-2-hydroxybenzamide
CID 155531141
5-Chloro-2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenol
CID 70770911

Frequently Asked Questions

What is the IUPAC name of (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone?
The IUPAC name of (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone (CID 155538948) is (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone.
What is the SMILES notation for (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone?
The canonical SMILES for (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone is O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone?
The InChIKey is VCRGMVPGHBLRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c19-14-9-15(20)17(16(22)10-14)18(23)21-7-6-13(11-21)8-12-4-2-1-3-5-12/h1-5,9-10,13,22H,6-8,11H2.
What are the key properties of (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone?
(3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone has a molecular weight of 350.25 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylpyrrolidin-1-yl)-(2,4-dichloro-6-hydroxyphenyl)methanone is sourced from PubChem (CID 155538948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).