4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one

C22H21NO4 — CID 46551841

IUPAC4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN(C)C(C)c3cc4ccccc4o3)cc(=O)oc12
InChIInChI=1S/C22H21NO4/c1-13-18(24)9-8-17-16(11-21(25)27-22(13)17)12-23(3)14(2)20-10-15-6-4-5-7-19(15)26-20/h4-11,14,24H,12H2,1-3H3
InChIKeyJVGXRMOCTCBATC-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.75
Rot. Bonds4

About 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 46551841) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID46551841
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN(C)C(C)c3cc4ccccc4o3)cc(=O)oc12
InChIInChI=1S/C22H21NO4/c1-13-18(24)9-8-17-16(11-21(25)27-22(13)17)12-23(3)14(2)20-10-15-6-4-5-7-19(15)26-20/h4-11,14,24H,12H2,1-3H3
InChIKeyJVGXRMOCTCBATC-UHFFFAOYSA-N
XLogP4.75
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-8-methyl-4-[[methyl-[1-(3-nitrophenyl)ethyl]amino]methyl]chromen-2-one
CID 46601376
N-[3-[1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]ethyl]phenyl]benzamide
CID 46688183
4-[[(2-bromophenyl)methyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8515574
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
2-[[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135887003
6-[[[(1R)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 94020630
7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
CID 76852877
(1R)-1-(1-benzofuran-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 94026757
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one (CID 46551841) is 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN(C)C(C)c3cc4ccccc4o3)cc(=O)oc12.
What is the InChIKey of 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is JVGXRMOCTCBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-18(24)9-8-17-16(11-21(25)27-22(13)17)12-23(3)14(2)20-10-15-6-4-5-7-19(15)26-20/h4-11,14,24H,12H2,1-3H3.
What are the key properties of 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 46551841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).