2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one

C17H15NO5 — CID 44583449

IUPAC2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(OC)c(N)c3)oc2c1
InChIInChI=1S/C17H15NO5/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,19H,18H2,1-2H3
InChIKeyYKKYSLAPXBOCSG-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.77
Rot. Bonds3

About 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one

2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one (PubChem CID 44583449) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
PubChem CID44583449
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(OC)c(N)c3)oc2c1
InChIInChI=1S/C17H15NO5/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,19H,18H2,1-2H3
InChIKeyYKKYSLAPXBOCSG-UHFFFAOYSA-N
XLogP2.77
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 11634352
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
3,7-dihydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
CID 101423545
5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
CID 162945926
5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
CID 15559079
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 12794885
2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one
CID 169245770
2-(3-chloro-4-methoxyphenyl)-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 59152476
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The IUPAC name of 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one (CID 44583449) is 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one.
What is the SMILES notation for 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The canonical SMILES for 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one is COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(N)c3)oc2c1.
What is the InChIKey of 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The InChIKey is YKKYSLAPXBOCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,19H,18H2,1-2H3.
What are the key properties of 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 313.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 44583449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).