N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide

C22H15NO7 — CID 10386548

IUPACN-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide
SMILESO=C(Nc1c(-c2ccc(O)c(O)c2)oc2ccccc2c1=O)c1ccc(O)c(O)c1
InChIInChI=1S/C22H15NO7/c24-14-7-5-11(9-16(14)26)21-19(20(28)13-3-1-2-4-18(13)30-21)23-22(29)12-6-8-15(25)17(27)10-12/h1-10,24-27H,(H,23,29)
InChIKeyKOQFJLOLHWBWMH-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.53
Rot. Bonds3

About N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide

N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide (PubChem CID 10386548) has the molecular formula C22H15NO7 and a molecular weight of 405.36 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide
PubChem CID10386548
Molecular FormulaC22H15NO7
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC NameN-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide
SMILESO=C(Nc1c(-c2ccc(O)c(O)c2)oc2ccccc2c1=O)c1ccc(O)c(O)c1
InChIInChI=1S/C22H15NO7/c24-14-7-5-11(9-16(14)26)21-19(20(28)13-3-1-2-4-18(13)30-21)23-22(29)12-6-8-15(25)17(27)10-12/h1-10,24-27H,(H,23,29)
InChIKeyKOQFJLOLHWBWMH-UHFFFAOYSA-N
XLogP3.53
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide (CID 10386548) is N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide is O=C(Nc1c(-c2ccc(O)c(O)c2)oc2ccccc2c1=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide?
The InChIKey is KOQFJLOLHWBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO7/c24-14-7-5-11(9-16(14)26)21-19(20(28)13-3-1-2-4-18(13)30-21)23-22(29)12-6-8-15(25)17(27)10-12/h1-10,24-27H,(H,23,29).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide?
N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide has a molecular weight of 405.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)-4-oxochromen-3-yl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 10386548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).