1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one

C22H21Cl2NO3 — CID 158554474

IUPAC1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
SMILESO=C(CO)c1ccc2c(c1)CC1(CC2)CCN(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C22H21Cl2NO3/c23-18-4-1-14(9-19(18)24)12-25-8-7-22(21(25)28)6-5-15-2-3-16(20(27)13-26)10-17(15)11-22/h1-4,9-10,26H,5-8,11-13H2
InChIKeyOHFMMAWLLBHGFK-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.08
Rot. Bonds4

About 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one

1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one (PubChem CID 158554474) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
PubChem CID158554474
Molecular FormulaC22H21Cl2NO3
Molecular Weight418.32 g/mol
Exact Mass417.09
IUPAC Name1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
SMILESO=C(CO)c1ccc2c(c1)CC1(CC2)CCN(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C22H21Cl2NO3/c23-18-4-1-14(9-19(18)24)12-25-8-7-22(21(25)28)6-5-15-2-3-16(20(27)13-26)10-17(15)11-22/h1-4,9-10,26H,5-8,11-13H2
InChIKeyOHFMMAWLLBHGFK-UHFFFAOYSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1'-[(3-chlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 158547597
(3S)-1'-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one;sulfane
CID 162011094
(7S)-1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619551
1'-[(4-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619692
(7R)-1'-[(4-fluorophenyl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619586
(7R)-1'-benzyl-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619527
6-(2-hydroxyacetyl)-1'-phenylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 157292109
(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
CID 122619625
(7S)-1'-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-hydroxy-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619730
(6R)-1'-[(2,6-dichlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616521
(6S)-1'-[(2-chlorophenyl)methyl]-N-hydroxy-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
CID 160793557
N-hydroxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 140747792

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one?
The IUPAC name of 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one (CID 158554474) is 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one?
The canonical SMILES for 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one is O=C(CO)c1ccc2c(c1)CC1(CC2)CCN(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one?
The InChIKey is OHFMMAWLLBHGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c23-18-4-1-14(9-19(18)24)12-25-8-7-22(21(25)28)6-5-15-2-3-16(20(27)13-26)10-17(15)11-22/h1-4,9-10,26H,5-8,11-13H2.
What are the key properties of 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one?
1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one has a molecular weight of 418.32 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-dichlorophenyl)methyl]-6-(2-hydroxyacetyl)spiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 158554474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).