3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one

C22H17ClINO — CID 134463058

IUPAC3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
SMILESCC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C22H17ClINO/c1-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(26)25(22)14-15-6-12-18(24)13-7-15/h2-13H,14H2,1H3
InChIKeyMPDKGCVHXWOKFC-UHFFFAOYSA-N
MW473.74 g/mol
LogP5.86
Rot. Bonds3

About 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one

3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one (PubChem CID 134463058) has the molecular formula C22H17ClINO and a molecular weight of 473.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
PubChem CID134463058
Molecular FormulaC22H17ClINO
Molecular Weight473.74 g/mol
Exact Mass473.00
IUPAC Name3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
SMILESCC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C22H17ClINO/c1-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(26)25(22)14-15-6-12-18(24)13-7-15/h2-13H,14H2,1H3
InChIKeyMPDKGCVHXWOKFC-UHFFFAOYSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 134463019
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
CID 134463039
2-[(4-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51351393
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-methylisoindol-1-one
CID 134463057
3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 134463034
2-[(4-iodophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2',5'-trione
CID 10320567
2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51349566
2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51349564
3-(4-chlorophenyl)-3-(3-hydroxy-2,2-dimethylpropoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595605
3-chloro-3-(4-chlorophenyl)-2-(naphthalen-1-ylmethyl)isoindol-1-one
CID 51349565
ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal
CID 143194298
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one (CID 134463058) is 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one is CC1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1Cc1ccc(I)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one?
The InChIKey is MPDKGCVHXWOKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClINO/c1-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(26)25(22)14-15-6-12-18(24)13-7-15/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one?
3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one has a molecular weight of 473.74 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one is sourced from PubChem (CID 134463058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).