3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one

C16H13NO5 — CID 70652570

IUPAC3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)c(-c3ccc(N)cc3)coc12
InChIInChI=1S/C16H13NO5/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,18-19H,17H2,1H3
InChIKeyZFFNYKUEJOXHMW-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.46
Rot. Bonds2

About 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one

3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one (PubChem CID 70652570) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one
PubChem CID70652570
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)cc(O)c2c(=O)c(-c3ccc(N)cc3)coc12
InChIInChI=1S/C16H13NO5/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,18-19H,17H2,1H3
InChIKeyZFFNYKUEJOXHMW-UHFFFAOYSA-N
XLogP2.46
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-5,8-dimethoxy-3-phenylchromen-4-one
CID 71418255
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
3-(3,4-dihydroxyphenyl)-7-hydroxy-5,8-dimethoxychromen-4-one
CID 10853861
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162860048
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 142974313
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
CID 25201769
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-(4-hydroxy-3-methylbut-2-enyl)chromen-4-one
CID 162895992
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(2-methylpropyl)chromen-4-one
CID 135200514
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 54291494
5,7-dihydroxy-3-(3-hydroxyphenyl)-6-methoxychromen-4-one
CID 70183681

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one?
The IUPAC name of 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one (CID 70652570) is 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one?
The canonical SMILES for 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one is COc1c(O)cc(O)c2c(=O)c(-c3ccc(N)cc3)coc12.
What is the InChIKey of 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one?
The InChIKey is ZFFNYKUEJOXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,18-19H,17H2,1H3.
What are the key properties of 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one?
3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one has a molecular weight of 299.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-5,7-dihydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 70652570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).