(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone

C18H16BrNO3 — CID 632308

IUPAC(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
SMILESCN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12
InChIInChI=1S/C18H16BrNO3/c1-20(2)9-13-15(21)6-7-16-17(13)14(10-23-16)18(22)11-4-3-5-12(19)8-11/h3-8,10,21H,9H2,1-2H3
InChIKeySAGWSTPJPNFXQP-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.19
Rot. Bonds4

About (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone

(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone (PubChem CID 632308) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
PubChem CID632308
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
SMILESCN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12
InChIInChI=1S/C18H16BrNO3/c1-20(2)9-13-15(21)6-7-16-17(13)14(10-23-16)18(22)11-4-3-5-12(19)8-11/h3-8,10,21H,9H2,1-2H3
InChIKeySAGWSTPJPNFXQP-UHFFFAOYSA-N
XLogP4.19
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.19
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 (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone (CID 632308) is (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone is CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12.
What is the InChIKey of (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone?
The InChIKey is SAGWSTPJPNFXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-20(2)9-13-15(21)6-7-16-17(13)14(10-23-16)18(22)11-4-3-5-12(19)8-11/h3-8,10,21H,9H2,1-2H3.
What are the key properties of (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone?
(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone has a molecular weight of 374.23 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 632308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).