2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C16H17ClFNO2 — CID 173407739

IUPAC2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCOc1cc(N2CC3=C(C2=O)C(C)CCC3)c(F)cc1Cl
InChIInChI=1S/C16H17ClFNO2/c1-9-4-3-5-10-8-19(16(20)15(9)10)13-7-14(21-2)11(17)6-12(13)18/h6-7,9H,3-5,8H2,1-2H3
InChIKeyPQCKVTDZFBBSAO-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.95
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 173407739) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID173407739
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCOc1cc(N2CC3=C(C2=O)C(C)CCC3)c(F)cc1Cl
InChIInChI=1S/C16H17ClFNO2/c1-9-4-3-5-10-8-19(16(20)15(9)10)13-7-14(21-2)11(17)6-12(13)18/h6-7,9H,3-5,8H2,1-2H3
InChIKeyPQCKVTDZFBBSAO-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 173407739) is 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is COc1cc(N2CC3=C(C2=O)C(C)CCC3)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is PQCKVTDZFBBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-9-4-3-5-10-8-19(16(20)15(9)10)13-7-14(21-2)11(17)6-12(13)18/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 309.77 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-methoxyphenyl)-7-methyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 173407739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).