2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one

C17H15ClFNO2 — CID 71032283

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1C)C(=O)N(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C17H15ClFNO2/c1-10-15(22-2)6-4-12-9-20(17(21)16(10)12)8-11-3-5-13(18)14(19)7-11/h3-7H,8-9H2,1-2H3
InChIKeyHGONVNPLCGUVLM-UHFFFAOYSA-N
MW319.76 g/mol
LogP3.95
Rot. Bonds3

About 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one

2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one (PubChem CID 71032283) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one
PubChem CID71032283
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1C)C(=O)N(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C17H15ClFNO2/c1-10-15(22-2)6-4-12-9-20(17(21)16(10)12)8-11-3-5-13(18)14(19)7-11/h3-7H,8-9H2,1-2H3
InChIKeyHGONVNPLCGUVLM-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one (CID 71032283) is 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one is COc1ccc2c(c1C)C(=O)N(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one?
The InChIKey is HGONVNPLCGUVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c1-10-15(22-2)6-4-12-9-20(17(21)16(10)12)8-11-3-5-13(18)14(19)7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one?
2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one has a molecular weight of 319.76 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-6-methoxy-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 71032283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).