[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone

C23H27NO3 — CID 1377784

IUPAC[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone
SMILESCCN(CC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(C)c(C)c3)c12
InChIInChI=1S/C23H27NO3/c1-6-24(7-2)13-18-19(25)10-11-20-22(18)21(16(5)27-20)23(26)17-9-8-14(3)15(4)12-17/h8-12,25H,6-7,13H2,1-5H3
InChIKeyIWUGRVSPBJRLPS-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.14
Rot. Bonds6

About [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone

[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone (PubChem CID 1377784) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone
PubChem CID1377784
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone
SMILESCCN(CC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(C)c(C)c3)c12
InChIInChI=1S/C23H27NO3/c1-6-24(7-2)13-18-19(25)10-11-20-22(18)21(16(5)27-20)23(26)17-9-8-14(3)15(4)12-17/h8-12,25H,6-7,13H2,1-5H3
InChIKeyIWUGRVSPBJRLPS-UHFFFAOYSA-N
XLogP5.14
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.14
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-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone?
The IUPAC name of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone (CID 1377784) is [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone is CCN(CC)Cc1c(O)ccc2oc(C)c(C(=O)c3ccc(C)c(C)c3)c12.
What is the InChIKey of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone?
The InChIKey is IWUGRVSPBJRLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-6-24(7-2)13-18-19(25)10-11-20-22(18)21(16(5)27-20)23(26)17-9-8-14(3)15(4)12-17/h8-12,25H,6-7,13H2,1-5H3.
What are the key properties of [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone?
[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone has a molecular weight of 365.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 1377784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).