7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one

C18H17NO4 — CID 154798950

IUPAC7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
SMILESCN(Cc1ccccc1O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H17NO4/c1-19(10-12-4-2-3-5-16(12)21)11-13-8-18(22)23-17-9-14(20)6-7-15(13)17/h2-9,20-21H,10-11H2,1H3
InChIKeyUBJQBTSDBHPCLP-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.84
Rot. Bonds4

About 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one

7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one (PubChem CID 154798950) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
PubChem CID154798950
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one
SMILESCN(Cc1ccccc1O)Cc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H17NO4/c1-19(10-12-4-2-3-5-16(12)21)11-13-8-18(22)23-17-9-14(20)6-7-15(13)17/h2-9,20-21H,10-11H2,1H3
InChIKeyUBJQBTSDBHPCLP-UHFFFAOYSA-N
XLogP2.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
3-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 60987026
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
N-tert-butyl-2-[(7-hydroxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 8767253
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
4-[[bis(furan-2-ylmethyl)amino]methyl]-7-hydroxychromen-2-one
CID 8841578
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one (CID 154798950) is 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one is CN(Cc1ccccc1O)Cc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one?
The InChIKey is UBJQBTSDBHPCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19(10-12-4-2-3-5-16(12)21)11-13-8-18(22)23-17-9-14(20)6-7-15(13)17/h2-9,20-21H,10-11H2,1H3.
What are the key properties of 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one?
7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one has a molecular weight of 311.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[(2-hydroxyphenyl)methyl-methylamino]methyl]chromen-2-one is sourced from PubChem (CID 154798950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).