[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone

C20H21NO3 — CID 759871

IUPAC[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone
SMILESCCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12
InChIInChI=1S/C20H21NO3/c1-3-21(4-2)12-15-17(22)10-11-18-19(15)16(13-24-18)20(23)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3
InChIKeyCMIITKOEUHPGGC-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.21
Rot. Bonds6

About [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone

[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone (PubChem CID 759871) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone
PubChem CID759871
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone
SMILESCCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12
InChIInChI=1S/C20H21NO3/c1-3-21(4-2)12-15-17(22)10-11-18-19(15)16(13-24-18)20(23)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3
InChIKeyCMIITKOEUHPGGC-UHFFFAOYSA-N
XLogP4.21
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.21
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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Related Compounds

(3-bromophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
CID 632308
[4-(diethylaminomethyl)-5-hydroxy-2-methyl-1-benzofuran-3-yl]-(3,4-dimethylphenyl)methanone
CID 1377784
[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
CID 127255296
[3-(5-bromothiophene-2-carbonyl)-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium
CID 4165491
3-benzoyl-9-methylfuro[2,3-h]chromen-2-one
CID 141465130
(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
CID 1423300
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
diphenylmethanone;ethane
CID 158014879
2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid
CID 175032473
1-hydroperoxypropane;(2-hydroxyphenyl)-phenylmethanone;propane
CID 91530216

Frequently Asked Questions

What is the IUPAC name of [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone?
The IUPAC name of [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone (CID 759871) is [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone?
The canonical SMILES for [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone is CCN(CC)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12.
What is the InChIKey of [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone?
The InChIKey is CMIITKOEUHPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-21(4-2)12-15-17(22)10-11-18-19(15)16(13-24-18)20(23)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3.
What are the key properties of [4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone?
[4-(diethylaminomethyl)-5-hydroxy-1-benzofuran-3-yl]-phenylmethanone has a molecular weight of 323.39 g/mol, XLogP of 4.21, 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-1-benzofuran-3-yl]-phenylmethanone is sourced from PubChem (CID 759871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).