1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one

C28H22FNO4 — CID 67357402

IUPAC1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one
SMILESCOc1cc(C2(O)C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)c(O)cc1F
InChIInChI=1S/C28H22FNO4/c1-34-25-16-21(24(31)17-22(25)29)28(33)20-14-8-9-15-23(20)30(27(28)32)26(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,26,31,33H,1H3
InChIKeyKJGXLZZHKBTYQM-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.91
Rot. Bonds5

About 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one

1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one (PubChem CID 67357402) has the molecular formula C28H22FNO4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one
PubChem CID67357402
Molecular FormulaC28H22FNO4
Molecular Weight455.49 g/mol
Exact Mass455.15
IUPAC Name1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one
SMILESCOc1cc(C2(O)C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)c(O)cc1F
InChIInChI=1S/C28H22FNO4/c1-34-25-16-21(24(31)17-22(25)29)28(33)20-14-8-9-15-23(20)30(27(28)32)26(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,26,31,33H,1H3
InChIKeyKJGXLZZHKBTYQM-UHFFFAOYSA-N
XLogP4.91
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one?
The IUPAC name of 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one (CID 67357402) is 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one is COc1cc(C2(O)C(=O)N(C(c3ccccc3)c3ccccc3)c3ccccc32)c(O)cc1F.
What is the InChIKey of 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one?
The InChIKey is KJGXLZZHKBTYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO4/c1-34-25-16-21(24(31)17-22(25)29)28(33)20-14-8-9-15-23(20)30(27(28)32)26(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-17,26,31,33H,1H3.
What are the key properties of 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one?
1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one has a molecular weight of 455.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 67357402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).