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

C30H30FNO3 — CID 20685422

IUPAC4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2F)cc1
InChIInChI=1S/C30H30FNO3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-23-5-3-4-22(29(23)31)19-34-27-14-6-21(18-32)7-15-27/h3-17,33H,18-20,32H2,1-2H3
InChIKeyVQNWIUQJFRQKHO-UHFFFAOYSA-N
MW471.57 g/mol
LogP6.47
Rot. Bonds9

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

4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol (PubChem CID 20685422) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol
PubChem CID20685422
Molecular FormulaC30H30FNO3
Molecular Weight471.57 g/mol
Exact Mass471.22
IUPAC Name4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2F)cc1
InChIInChI=1S/C30H30FNO3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-23-5-3-4-22(29(23)31)19-34-27-14-6-21(18-32)7-15-27/h3-17,33H,18-20,32H2,1-2H3
InChIKeyVQNWIUQJFRQKHO-UHFFFAOYSA-N
XLogP6.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 56.47
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]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol (CID 20685422) is 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol is CC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(CN)cc3)c2F)cc1.
What is the InChIKey of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol?
The InChIKey is VQNWIUQJFRQKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-23-5-3-4-22(29(23)31)19-34-27-14-6-21(18-32)7-15-27/h3-17,33H,18-20,32H2,1-2H3.
What are the key properties of 4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol?
4-[2-[4-[[3-[[4-(aminomethyl)phenoxy]methyl]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol has a molecular weight of 471.57 g/mol, XLogP of 6.47, 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]-2-fluorophenyl]methoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 20685422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).