2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene

C46H34F2O4 — CID 165063971

IUPAC2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c(O)cccc4O)c3F)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c(OC)cccc4OC)c3F)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C24H19FO2.C22H15FO2/c1-26-21-14-7-15-22(27-2)23(21)20-13-6-12-19(24(20)25)18-11-5-9-16-8-3-4-10-17(16)18;23-22-17(16-9-3-7-14-6-1-2-8-15(14)16)10-4-11-18(22)21-19(24)12-5-13-20(21)25/h3-15H,1-2H3;1-13,24-25H/i3D,4D,5D,8D,9D,10D,11D;1D,2D,3D,6D,7D,8D,9D
InChIKeyRQWNUSFDOCHEGO-MYQAOTDNSA-N
MW702.86 g/mol
LogP12.05
Rot. Bonds6

About 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene

2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene (PubChem CID 165063971) has the molecular formula C46H34F2O4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene.

Molecular Properties

Compound Name2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene
PubChem CID165063971
Molecular FormulaC46H34F2O4
Molecular Weight702.86 g/mol
Exact Mass702.33
IUPAC Name2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c(O)cccc4O)c3F)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c(OC)cccc4OC)c3F)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C24H19FO2.C22H15FO2/c1-26-21-14-7-15-22(27-2)23(21)20-13-6-12-19(24(20)25)18-11-5-9-16-8-3-4-10-17(16)18;23-22-17(16-9-3-7-14-6-1-2-8-15(14)16)10-4-11-18(22)21-19(24)12-5-13-20(21)25/h3-15H,1-2H3;1-13,24-25H/i3D,4D,5D,8D,9D,10D,11D;1D,2D,3D,6D,7D,8D,9D
InChIKeyRQWNUSFDOCHEGO-MYQAOTDNSA-N
XLogP12.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene?
The IUPAC name of 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene (CID 165063971) is 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene.
What is the SMILES notation for 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene?
The canonical SMILES for 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c(O)cccc4O)c3F)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc(-c4c(OC)cccc4OC)c3F)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene?
The InChIKey is RQWNUSFDOCHEGO-MYQAOTDNSA-N. The full InChI is InChI=1S/C24H19FO2.C22H15FO2/c1-26-21-14-7-15-22(27-2)23(21)20-13-6-12-19(24(20)25)18-11-5-9-16-8-3-4-10-17(16)18;23-22-17(16-9-3-7-14-6-1-2-8-15(14)16)10-4-11-18(22)21-19(24)12-5-13-20(21)25/h3-15H,1-2H3;1-13,24-25H/i3D,4D,5D,8D,9D,10D,11D;1D,2D,3D,6D,7D,8D,9D.
What are the key properties of 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene?
2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene has a molecular weight of 702.86 g/mol, XLogP of 12.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]benzene-1,3-diol;1,2,3,4,5,6,7-heptadeuterio-8-[3-(2,6-dimethoxyphenyl)-2-fluorophenyl]naphthalene is sourced from PubChem (CID 165063971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).