(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone

C23H26ClNO3 — CID 1423300

IUPAC(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
SMILESCCCN(CCC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C23H26ClNO3/c1-4-12-25(13-5-2)14-18-19(26)10-11-20-22(18)21(15(3)28-20)23(27)16-6-8-17(24)9-7-16/h6-11,26H,4-5,12-14H2,1-3H3
InChIKeyALXSPGMINQCULW-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.95
Rot. Bonds8

About (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone

(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone (PubChem CID 1423300) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
PubChem CID1423300
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
SMILESCCCN(CCC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(Cl)cc3)c12
InChIInChI=1S/C23H26ClNO3/c1-4-12-25(13-5-2)14-18-19(26)10-11-20-22(18)21(15(3)28-20)23(27)16-6-8-17(24)9-7-16/h6-11,26H,4-5,12-14H2,1-3H3
InChIKeyALXSPGMINQCULW-UHFFFAOYSA-N
XLogP5.95
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone (CID 1423300) is (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone is CCCN(CCC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(Cl)cc3)c12.
What is the InChIKey of (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone?
The InChIKey is ALXSPGMINQCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-4-12-25(13-5-2)14-18-19(26)10-11-20-22(18)21(15(3)28-20)23(27)16-6-8-17(24)9-7-16/h6-11,26H,4-5,12-14H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone?
(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone has a molecular weight of 399.92 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 1423300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).