2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one

C17H16ClNO3 — CID 25197263

IUPAC2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C17H16ClNO3/c1-21-14-7-6-12-10-19(17(20)15(12)16(14)22-2)9-11-4-3-5-13(18)8-11/h3-8H,9-10H2,1-2H3
InChIKeyOZEKIPVEHXGZLD-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.51
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one

2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one (PubChem CID 25197263) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
PubChem CID25197263
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C17H16ClNO3/c1-21-14-7-6-12-10-19(17(20)15(12)16(14)22-2)9-11-4-3-5-13(18)8-11/h3-8H,9-10H2,1-2H3
InChIKeyOZEKIPVEHXGZLD-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one (CID 25197263) is 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(Cc1cccc(Cl)c1)C2.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
The InChIKey is OZEKIPVEHXGZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-21-14-7-6-12-10-19(17(20)15(12)16(14)22-2)9-11-4-3-5-13(18)8-11/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one?
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one has a molecular weight of 317.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 25197263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).