5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate

C21H18N2O7 — CID 72544041

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate
SMILESNC(=O)c1cccnc1.O.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O5.C6H6N2O.H2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;7-6(9)5-2-1-3-8-4-5;/h1-7,16-18H;1-4H,(H2,7,9);1H2
InChIKeySJOKBOPCIWVWOK-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.93
Rot. Bonds2

About 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate

5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate (PubChem CID 72544041) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate
PubChem CID72544041
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate
SMILESNC(=O)c1cccnc1.O.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O5.C6H6N2O.H2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;7-6(9)5-2-1-3-8-4-5;/h1-7,16-18H;1-4H,(H2,7,9);1H2
InChIKeySJOKBOPCIWVWOK-UHFFFAOYSA-N
XLogP1.93
TPSA178.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate (CID 72544041) is 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate is NC(=O)c1cccnc1.O.O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate?
The InChIKey is SJOKBOPCIWVWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5.C6H6N2O.H2O/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;7-6(9)5-2-1-3-8-4-5;/h1-7,16-18H;1-4H,(H2,7,9);1H2.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate?
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate has a molecular weight of 410.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;pyridine-3-carboxamide;hydrate is sourced from PubChem (CID 72544041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).