4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol

C30H29F2NO3 — CID 20685423

IUPAC4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol
SMILESCC(C)(c1ccc(O)cc1F)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2)cc1F
InChIInChI=1S/C30H29F2NO3/c1-30(2,26-12-8-23(34)15-28(26)31)27-13-11-25(16-29(27)32)36-19-22-5-3-4-21(14-22)18-35-24-9-6-20(17-33)7-10-24/h3-16,34H,17-19,33H2,1-2H3
InChIKeyLGWWIEWOXDFGFC-UHFFFAOYSA-N
MW489.56 g/mol
LogP6.61
Rot. Bonds9

About 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol

4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol (PubChem CID 20685423) has the molecular formula C30H29F2NO3 and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol
PubChem CID20685423
Molecular FormulaC30H29F2NO3
Molecular Weight489.56 g/mol
Exact Mass489.21
IUPAC Name4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol
SMILESCC(C)(c1ccc(O)cc1F)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2)cc1F
InChIInChI=1S/C30H29F2NO3/c1-30(2,26-12-8-23(34)15-28(26)31)27-13-11-25(16-29(27)32)36-19-22-5-3-4-21(14-22)18-35-24-9-6-20(17-33)7-10-24/h3-16,34H,17-19,33H2,1-2H3
InChIKeyLGWWIEWOXDFGFC-UHFFFAOYSA-N
XLogP6.61
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol?
The IUPAC name of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol (CID 20685423) is 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol.
What is the SMILES notation for 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol?
The canonical SMILES for 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol is CC(C)(c1ccc(O)cc1F)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2)cc1F.
What is the InChIKey of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol?
The InChIKey is LGWWIEWOXDFGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO3/c1-30(2,26-12-8-23(34)15-28(26)31)27-13-11-25(16-29(27)32)36-19-22-5-3-4-21(14-22)18-35-24-9-6-20(17-33)7-10-24/h3-16,34H,17-19,33H2,1-2H3.
What are the key properties of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol?
4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol has a molecular weight of 489.56 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]phenyl]methoxy]-2-fluorophenyl]propan-2-yl]-3-fluorophenol is sourced from PubChem (CID 20685423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).