2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione

C17H12ClF2NO4 — CID 69019194

IUPAC2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1c(F)ccc(F)c1Cl)C2=O
InChIInChI=1S/C17H12ClF2NO4/c1-24-12-6-3-8-13(15(12)25-2)17(23)21(16(8)22)7-9-10(19)4-5-11(20)14(9)18/h3-6H,7H2,1-2H3
InChIKeyPVWHNPSZWOGQIT-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.43
Rot. Bonds4

About 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione

2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione (PubChem CID 69019194) has the molecular formula C17H12ClF2NO4 and a molecular weight of 367.74 g/mol. Its IUPAC name is 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
PubChem CID69019194
Molecular FormulaC17H12ClF2NO4
Molecular Weight367.74 g/mol
Exact Mass367.04
IUPAC Name2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(Cc1c(F)ccc(F)c1Cl)C2=O
InChIInChI=1S/C17H12ClF2NO4/c1-24-12-6-3-8-13(15(12)25-2)17(23)21(16(8)22)7-9-10(19)4-5-11(20)14(9)18/h3-6H,7H2,1-2H3
InChIKeyPVWHNPSZWOGQIT-UHFFFAOYSA-N
XLogP3.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione (CID 69019194) is 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(Cc1c(F)ccc(F)c1Cl)C2=O.
What is the InChIKey of 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
The InChIKey is PVWHNPSZWOGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO4/c1-24-12-6-3-8-13(15(12)25-2)17(23)21(16(8)22)7-9-10(19)4-5-11(20)14(9)18/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione?
2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione has a molecular weight of 367.74 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,6-difluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione is sourced from PubChem (CID 69019194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).