3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one

C25H30ClNO2 — CID 54365740

IUPAC3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc2c(c1)CN(Cc1ccc(C(=O)C(C)(C)CCl)cc1)C2
InChIInChI=1S/C25H30ClNO2/c1-24(2,3)22(28)19-10-11-20-14-27(15-21(20)12-19)13-17-6-8-18(9-7-17)23(29)25(4,5)16-26/h6-12H,13-16H2,1-5H3
InChIKeyUPQHYXASCKNIMK-UHFFFAOYSA-N
MW411.97 g/mol
LogP5.88
Rot. Bonds6

About 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 54365740) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
PubChem CID54365740
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccc2c(c1)CN(Cc1ccc(C(=O)C(C)(C)CCl)cc1)C2
InChIInChI=1S/C25H30ClNO2/c1-24(2,3)22(28)19-10-11-20-14-27(15-21(20)12-19)13-17-6-8-18(9-7-17)23(29)25(4,5)16-26/h6-12H,13-16H2,1-5H3
InChIKeyUPQHYXASCKNIMK-UHFFFAOYSA-N
XLogP5.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 82164019
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
1-[4-[[4-(1-tert-butylpiperidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylpropan-1-one
CID 170668393
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
2,2-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 62679922
2,2-dimethyl-1-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenyl]propan-1-one
CID 155310115
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
2-[(4-chlorophenyl)methyl]-8-(2-hydroxyacetyl)-3,5-dihydro-1H-2-benzazepin-4-one
CID 147678935
N-benzyl-4-[[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]methyl]benzamide
CID 11268773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one (CID 54365740) is 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccc2c(c1)CN(Cc1ccc(C(=O)C(C)(C)CCl)cc1)C2.
What is the InChIKey of 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is UPQHYXASCKNIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO2/c1-24(2,3)22(28)19-10-11-20-14-27(15-21(20)12-19)13-17-6-8-18(9-7-17)23(29)25(4,5)16-26/h6-12H,13-16H2,1-5H3.
What are the key properties of 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 411.97 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[[5-(2,2-dimethylpropanoyl)-1,3-dihydroisoindol-2-yl]methyl]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 54365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).