3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one

C28H17FO4 — CID 71556089

IUPAC3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(O)c3ccccc23)(c2cc([18F])c(O)c3ccccc23)c2ccccc21
InChIInChI=1S/C28H17FO4/c29-24-15-23(17-8-2-4-10-19(17)26(24)31)28(21-12-6-5-11-20(21)27(32)33-28)22-13-14-25(30)18-9-3-1-7-16(18)22/h1-15,30-31H/i29-1
InChIKeyPLHMEXRRXHXPLX-GBHUPVCCSA-N
MW435.44 g/mol
LogP6.01
Rot. Bonds2

About 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one

3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one (PubChem CID 71556089) has the molecular formula C28H17FO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
PubChem CID71556089
Molecular FormulaC28H17FO4
Molecular Weight435.44 g/mol
Exact Mass435.11
IUPAC Name3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(O)c3ccccc23)(c2cc([18F])c(O)c3ccccc23)c2ccccc21
InChIInChI=1S/C28H17FO4/c29-24-15-23(17-8-2-4-10-19(17)26(24)31)28(21-12-6-5-11-20(21)27(32)33-28)22-13-14-25(30)18-9-3-1-7-16(18)22/h1-15,30-31H/i29-1
InChIKeyPLHMEXRRXHXPLX-GBHUPVCCSA-N
XLogP6.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one with MolForge

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Related Compounds

3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one;ethane;1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
CID 160510985
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 22946616
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3,3-bis(2-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
CID 71339065
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3-(5-fluoro-2-hydroxyphenyl)-3-phenyl-2-benzofuran-1-one
CID 15576583
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123

Frequently Asked Questions

What is the IUPAC name of 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one?
The IUPAC name of 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one (CID 71556089) is 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one is O=C1OC(c2ccc(O)c3ccccc23)(c2cc([18F])c(O)c3ccccc23)c2ccccc21.
What is the InChIKey of 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one?
The InChIKey is PLHMEXRRXHXPLX-GBHUPVCCSA-N. The full InChI is InChI=1S/C28H17FO4/c29-24-15-23(17-8-2-4-10-19(17)26(24)31)28(21-12-6-5-11-20(21)27(32)33-28)22-13-14-25(30)18-9-3-1-7-16(18)22/h1-15,30-31H/i29-1.
What are the key properties of 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one?
3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one has a molecular weight of 435.44 g/mol, XLogP of 6.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-(18F)fluoro-4-hydroxynaphthalen-1-yl)-3-(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one is sourced from PubChem (CID 71556089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).