6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one

C23H23NO10 — CID 54686039

IUPAC6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one
SMILESCCCc1c(OCC(O)COc2ccc3oc(=O)c([N+](=O)[O-])c(O)c3c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H23NO10/c1-3-4-16-18(8-6-15(12(2)25)21(16)27)33-11-13(26)10-32-14-5-7-19-17(9-14)22(28)20(24(30)31)23(29)34-19/h5-9,13,26-28H,3-4,10-11H2,1-2H3
InChIKeyGWUHOBKLEBYAQP-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.09
Rot. Bonds10

About 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one

6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one (PubChem CID 54686039) has the molecular formula C23H23NO10 and a molecular weight of 473.43 g/mol. Its IUPAC name is 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one.

Molecular Properties

Compound Name6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one
PubChem CID54686039
Molecular FormulaC23H23NO10
Molecular Weight473.43 g/mol
Exact Mass473.13
IUPAC Name6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one
SMILESCCCc1c(OCC(O)COc2ccc3oc(=O)c([N+](=O)[O-])c(O)c3c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H23NO10/c1-3-4-16-18(8-6-15(12(2)25)21(16)27)33-11-13(26)10-32-14-5-7-19-17(9-14)22(28)20(24(30)31)23(29)34-19/h5-9,13,26-28H,3-4,10-11H2,1-2H3
InChIKeyGWUHOBKLEBYAQP-UHFFFAOYSA-N
XLogP3.09
TPSA169.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one?
The IUPAC name of 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one (CID 54686039) is 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one.
What is the SMILES notation for 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one?
The canonical SMILES for 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one is CCCc1c(OCC(O)COc2ccc3oc(=O)c([N+](=O)[O-])c(O)c3c2)ccc(C(C)=O)c1O.
What is the InChIKey of 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one?
The InChIKey is GWUHOBKLEBYAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO10/c1-3-4-16-18(8-6-15(12(2)25)21(16)27)33-11-13(26)10-32-14-5-7-19-17(9-14)22(28)20(24(30)31)23(29)34-19/h5-9,13,26-28H,3-4,10-11H2,1-2H3.
What are the key properties of 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one?
6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one has a molecular weight of 473.43 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one is sourced from PubChem (CID 54686039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).