1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one

C29H22FNO5 — CID 67357519

IUPAC1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1c(O)cc2c(c1F)OCCO2
InChIInChI=1S/C29H22FNO5/c30-25-24(22(32)17-23-27(25)36-16-15-35-23)29(34)20-13-7-8-14-21(20)31(28(29)33)26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,26,32,34H,15-16H2
InChIKeyMCVFKQWAWFHMAQ-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.67
Rot. Bonds4

About 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one

1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one (PubChem CID 67357519) has the molecular formula C29H22FNO5 and a molecular weight of 483.50 g/mol. Its IUPAC name is 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one
PubChem CID67357519
Molecular FormulaC29H22FNO5
Molecular Weight483.50 g/mol
Exact Mass483.15
IUPAC Name1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1c(O)cc2c(c1F)OCCO2
InChIInChI=1S/C29H22FNO5/c30-25-24(22(32)17-23-27(25)36-16-15-35-23)29(34)20-13-7-8-14-21(20)31(28(29)33)26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,26,32,34H,15-16H2
InChIKeyMCVFKQWAWFHMAQ-UHFFFAOYSA-N
XLogP4.67
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one?
The IUPAC name of 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one (CID 67357519) is 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one is O=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2C1(O)c1c(O)cc2c(c1F)OCCO2.
What is the InChIKey of 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one?
The InChIKey is MCVFKQWAWFHMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FNO5/c30-25-24(22(32)17-23-27(25)36-16-15-35-23)29(34)20-13-7-8-14-21(20)31(28(29)33)26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,17,26,32,34H,15-16H2.
What are the key properties of 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one?
1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one has a molecular weight of 483.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxyindol-2-one is sourced from PubChem (CID 67357519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).