3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide

C22H23NO7 — CID 122367694

IUPAC3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide
SMILESCC(CO)(CO)C(=O)NCCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIInChI=1S/C22H23NO7/c1-22(12-24,13-25)21(28)23-10-11-29-15-8-6-14(7-9-15)20-19(27)18(26)16-4-2-3-5-17(16)30-20/h2-9,24-25,27H,10-13H2,1H3,(H,23,28)
InChIKeyNUGYYNFOQCLDED-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.65
Rot. Bonds8

About 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide

3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide (PubChem CID 122367694) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide
PubChem CID122367694
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide
SMILESCC(CO)(CO)C(=O)NCCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIInChI=1S/C22H23NO7/c1-22(12-24,13-25)21(28)23-10-11-29-15-8-6-14(7-9-15)20-19(27)18(26)16-4-2-3-5-17(16)30-20/h2-9,24-25,27H,10-13H2,1H3,(H,23,28)
InChIKeyNUGYYNFOQCLDED-UHFFFAOYSA-N
XLogP1.65
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide (CID 122367694) is 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide is CC(CO)(CO)C(=O)NCCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide?
The InChIKey is NUGYYNFOQCLDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-22(12-24,13-25)21(28)23-10-11-29-15-8-6-14(7-9-15)20-19(27)18(26)16-4-2-3-5-17(16)30-20/h2-9,24-25,27H,10-13H2,1H3,(H,23,28).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide?
3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide has a molecular weight of 413.43 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-N-[2-[4-(3-hydroxy-4-oxochromen-2-yl)phenoxy]ethyl]-2-methylpropanamide is sourced from PubChem (CID 122367694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).