1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol

C29H28N2O3 — CID 58857467

IUPAC1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol
SMILESCOc1nc2cccc(C(O)(CCN(C)C)c3cc4ccccc4o3)c2cc1-c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-31(2)17-16-29(32,27-18-21-12-7-8-15-26(21)34-27)24-13-9-14-25-23(24)19-22(28(30-25)33-3)20-10-5-4-6-11-20/h4-15,18-19,32H,16-17H2,1-3H3
InChIKeyVJQAAFYBYWBEIA-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.84
Rot. Bonds7

About 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol

1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol (PubChem CID 58857467) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol
PubChem CID58857467
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol
SMILESCOc1nc2cccc(C(O)(CCN(C)C)c3cc4ccccc4o3)c2cc1-c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-31(2)17-16-29(32,27-18-21-12-7-8-15-26(21)34-27)24-13-9-14-25-23(24)19-22(28(30-25)33-3)20-10-5-4-6-11-20/h4-15,18-19,32H,16-17H2,1-3H3
InChIKeyVJQAAFYBYWBEIA-UHFFFAOYSA-N
XLogP5.84
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol (CID 58857467) is 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol is COc1nc2cccc(C(O)(CCN(C)C)c3cc4ccccc4o3)c2cc1-c1ccccc1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol?
The InChIKey is VJQAAFYBYWBEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-31(2)17-16-29(32,27-18-21-12-7-8-15-26(21)34-27)24-13-9-14-25-23(24)19-22(28(30-25)33-3)20-10-5-4-6-11-20/h4-15,18-19,32H,16-17H2,1-3H3.
What are the key properties of 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol?
1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol has a molecular weight of 452.55 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-(dimethylamino)-1-(2-methoxy-3-phenylquinolin-5-yl)propan-1-ol is sourced from PubChem (CID 58857467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).