3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one

C22H24NO6+ — CID 6983795

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1OC
InChIInChI=1S/C22H23NO6/c1-26-19-6-4-14(12-20(19)27-2)16-11-15-3-5-18(24)17(21(15)29-22(16)25)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/p+1
InChIKeyKBJOQWOPGHRBIG-UHFFFAOYSA-O
MW398.44 g/mol
LogP1.60
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one (PubChem CID 6983795) has the molecular formula C22H24NO6+ and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
PubChem CID6983795
Molecular FormulaC22H24NO6+
Molecular Weight398.44 g/mol
Exact Mass398.16
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1OC
InChIInChI=1S/C22H23NO6/c1-26-19-6-4-14(12-20(19)27-2)16-11-15-3-5-18(24)17(21(15)29-22(16)25)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/p+1
InChIKeyKBJOQWOPGHRBIG-UHFFFAOYSA-O
XLogP1.60
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
CID 45371422
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
CID 101389724
3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
CID 6000706
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7088422
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047
3-(2,4-dimethoxyphenyl)-7-hydroxy-8-prop-2-enylchromen-2-one
CID 71494550
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one (CID 6983795) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one is COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The InChIKey is KBJOQWOPGHRBIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO6/c1-26-19-6-4-14(12-20(19)27-2)16-11-15-3-5-18(24)17(21(15)29-22(16)25)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/p+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one has a molecular weight of 398.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one is sourced from PubChem (CID 6983795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).