3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one

C22H16ClNO2 — CID 132576952

IUPAC3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one
SMILESCON1C(=O)c2ccc(Cl)cc2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16ClNO2/c1-26-24-21(19-14-17(23)12-13-18(19)22(24)25)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3
InChIKeyRNTBZIZBAXKTMB-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.27
Rot. Bonds3

About 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one

3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one (PubChem CID 132576952) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one.

Molecular Properties

Compound Name3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one
PubChem CID132576952
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one
SMILESCON1C(=O)c2ccc(Cl)cc2C1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16ClNO2/c1-26-24-21(19-14-17(23)12-13-18(19)22(24)25)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3
InChIKeyRNTBZIZBAXKTMB-UHFFFAOYSA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione
CID 162652984
5-Chloro-2-(4-phenylbutyl)isoindole-1,3-dione
CID 44440475
3-Chloro-6-methylindeno[1,2-c]isoquinoline-5,11-dione
CID 71600568
N-(1-Adamantyl)-4-chlorophthalimide
CID 477702
6-chloro-3,4-diphenyl-2H-isoquinolin-1-one
CID 71615523
5-Chloro-2-hydroxy-1H-isoindole-1,3(2H)-dione
CID 22178410
7-Chloro-2-methyl-3,4-diphenylisoquinolin-1-one
CID 71493414
6-Chloro-2-methyl-3,4-diphenylisoquinolin-1-one
CID 138974049
2-[(2R)-2-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutyl]-3H-isoindol-1-one
CID 164634745
N-(o-Chloro-alpha,alpha-diphenylbenzyl)phthalimide
CID 3030029
1-[4-Chloro-2-(2-fluorobenzoyl)phenyl]-3-phthalimidopropane
CID 13556876
2-[[6-Chloro-4-(4-fluorophenyl)-2-methyl-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175654

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one?
The IUPAC name of 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one (CID 132576952) is 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one.
What is the SMILES notation for 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one?
The canonical SMILES for 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one is CON1C(=O)c2ccc(Cl)cc2C1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one?
The InChIKey is RNTBZIZBAXKTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-26-24-21(19-14-17(23)12-13-18(19)22(24)25)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14H,1H3.
What are the key properties of 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one?
3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one has a molecular weight of 361.83 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-5-chloro-2-methoxyisoindol-1-one is sourced from PubChem (CID 132576952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).