7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one

C22H24NO5+ — CID 7204998

IUPAC7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1
InChIInChI=1S/C22H23NO5/c1-14-17-7-8-19(24)18(13-23-9-11-27-12-10-23)21(17)28-22(25)20(14)15-3-5-16(26-2)6-4-15/h3-8,24H,9-13H2,1-2H3/p+1
InChIKeyVVCAPCQOEFQOGB-UHFFFAOYSA-O
MW382.44 g/mol
LogP1.90
Rot. Bonds4

About 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one

7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one (PubChem CID 7204998) has the molecular formula C22H24NO5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
PubChem CID7204998
Molecular FormulaC22H24NO5+
Molecular Weight382.44 g/mol
Exact Mass382.16
IUPAC Name7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1
InChIInChI=1S/C22H23NO5/c1-14-17-7-8-19(24)18(13-23-9-11-27-12-10-23)21(17)28-22(25)20(14)15-3-5-16(26-2)6-4-15/h3-8,24H,9-13H2,1-2H3/p+1
InChIKeyVVCAPCQOEFQOGB-UHFFFAOYSA-O
XLogP1.90
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.90
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

3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42234373
8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 54691371
3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
7-hydroxy-8-[[7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-2-(4-methoxyphenyl)chromen-4-one
CID 91431770

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one (CID 7204998) is 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
The InChIKey is VVCAPCQOEFQOGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO5/c1-14-17-7-8-19(24)18(13-23-9-11-27-12-10-23)21(17)28-22(25)20(14)15-3-5-16(26-2)6-4-15/h3-8,24H,9-13H2,1-2H3/p+1.
What are the key properties of 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one?
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one has a molecular weight of 382.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one is sourced from PubChem (CID 7204998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).