5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C24H16ClF2NO4 — CID 90703770

IUPAC5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2c1ccc(F)c(F)c1)c1ccccc1Cl
InChIInChI=1S/C24H16ClF2NO4/c25-18-5-2-1-4-16(18)22(29)14-6-9-21-17(12-14)24(31-10-3-11-32-24)23(30)28(21)15-7-8-19(26)20(27)13-15/h1-2,4-9,12-13H,3,10-11H2
InChIKeyKFDIZDMJPQRPQW-UHFFFAOYSA-N
MW455.84 g/mol
LogP5.12
Rot. Bonds3

About 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 90703770) has the molecular formula C24H16ClF2NO4 and a molecular weight of 455.84 g/mol. Its IUPAC name is 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID90703770
Molecular FormulaC24H16ClF2NO4
Molecular Weight455.84 g/mol
Exact Mass455.07
IUPAC Name5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2c1ccc(F)c(F)c1)c1ccccc1Cl
InChIInChI=1S/C24H16ClF2NO4/c25-18-5-2-1-4-16(18)22(29)14-6-9-21-17(12-14)24(31-10-3-11-32-24)23(30)28(21)15-7-8-19(26)20(27)13-15/h1-2,4-9,12-13H,3,10-11H2
InChIKeyKFDIZDMJPQRPQW-UHFFFAOYSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 90703770) is 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2c1ccc(F)c(F)c1)c1ccccc1Cl.
What is the InChIKey of 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is KFDIZDMJPQRPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF2NO4/c25-18-5-2-1-4-16(18)22(29)14-6-9-21-17(12-14)24(31-10-3-11-32-24)23(30)28(21)15-7-8-19(26)20(27)13-15/h1-2,4-9,12-13H,3,10-11H2.
What are the key properties of 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 455.84 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(2-chlorobenzoyl)-1'-(3,4-difluorophenyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 90703770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).