4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine

C28H31FN2O3 — CID 68655433

IUPAC4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
SMILESCc1c(CCCOCc2cccc(F)c2)oc2cccc(OCCCC(N)c3cccnc3)c12
InChIInChI=1S/C28H31FN2O3/c1-20-25(13-6-15-32-19-21-7-2-9-23(29)17-21)34-27-12-3-11-26(28(20)27)33-16-5-10-24(30)22-8-4-14-31-18-22/h2-4,7-9,11-12,14,17-18,24H,5-6,10,13,15-16,19,30H2,1H3
InChIKeyQAZPGUKAVCAGCX-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.28
Rot. Bonds12

About 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine

4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine (PubChem CID 68655433) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine.

Molecular Properties

Compound Name4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
PubChem CID68655433
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
SMILESCc1c(CCCOCc2cccc(F)c2)oc2cccc(OCCCC(N)c3cccnc3)c12
InChIInChI=1S/C28H31FN2O3/c1-20-25(13-6-15-32-19-21-7-2-9-23(29)17-21)34-27-12-3-11-26(28(20)27)33-16-5-10-24(30)22-8-4-14-31-18-22/h2-4,7-9,11-12,14,17-18,24H,5-6,10,13,15-16,19,30H2,1H3
InChIKeyQAZPGUKAVCAGCX-UHFFFAOYSA-N
XLogP6.28
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
The IUPAC name of 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine (CID 68655433) is 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine.
What is the SMILES notation for 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
The canonical SMILES for 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine is Cc1c(CCCOCc2cccc(F)c2)oc2cccc(OCCCC(N)c3cccnc3)c12.
What is the InChIKey of 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
The InChIKey is QAZPGUKAVCAGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-20-25(13-6-15-32-19-21-7-2-9-23(29)17-21)34-27-12-3-11-26(28(20)27)33-16-5-10-24(30)22-8-4-14-31-18-22/h2-4,7-9,11-12,14,17-18,24H,5-6,10,13,15-16,19,30H2,1H3.
What are the key properties of 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine has a molecular weight of 462.57 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine is sourced from PubChem (CID 68655433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).