7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one

C26H16Cl2FNO3 — CID 139827095

IUPAC7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one
SMILESO=C1c2cc3cc4c(cc3c(-c3ccc(F)cc3)c2CN1Cc1ccc(Cl)c(Cl)c1)OCO4
InChIInChI=1S/C26H16Cl2FNO3/c27-21-6-1-14(7-22(21)28)11-30-12-20-19(26(30)31)8-16-9-23-24(33-13-32-23)10-18(16)25(20)15-2-4-17(29)5-3-15/h1-10H,11-13H2
InChIKeyRNVMHHJOOMHVQC-UHFFFAOYSA-N
MW480.32 g/mol
LogP6.84
Rot. Bonds3

About 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one

7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one (PubChem CID 139827095) has the molecular formula C26H16Cl2FNO3 and a molecular weight of 480.32 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one
PubChem CID139827095
Molecular FormulaC26H16Cl2FNO3
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one
SMILESO=C1c2cc3cc4c(cc3c(-c3ccc(F)cc3)c2CN1Cc1ccc(Cl)c(Cl)c1)OCO4
InChIInChI=1S/C26H16Cl2FNO3/c27-21-6-1-14(7-22(21)28)11-30-12-20-19(26(30)31)8-16-9-23-24(33-13-32-23)10-18(16)25(20)15-2-4-17(29)5-3-15/h1-10H,11-13H2
InChIKeyRNVMHHJOOMHVQC-UHFFFAOYSA-N
XLogP6.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one (CID 139827095) is 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one is O=C1c2cc3cc4c(cc3c(-c3ccc(F)cc3)c2CN1Cc1ccc(Cl)c(Cl)c1)OCO4.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one?
The InChIKey is RNVMHHJOOMHVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FNO3/c27-21-6-1-14(7-22(21)28)11-30-12-20-19(26(30)31)8-16-9-23-24(33-13-32-23)10-18(16)25(20)15-2-4-17(29)5-3-15/h1-10H,11-13H2.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one?
7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one has a molecular weight of 480.32 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one is sourced from PubChem (CID 139827095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).