(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate

C21H19NO9 — CID 46887221

IUPAC(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
SMILESO=C(CCCCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H19NO9/c23-16-10-15(28-13-29-20(25)8-4-5-9-30-22(26)27)11-19-21(16)17(24)12-18(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2
InChIKeyPNBZBNLSOIJVIP-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.42
Rot. Bonds10

About (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate

(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate (PubChem CID 46887221) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
PubChem CID46887221
Molecular FormulaC21H19NO9
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate
SMILESO=C(CCCCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H19NO9/c23-16-10-15(28-13-29-20(25)8-4-5-9-30-22(26)27)11-19-21(16)17(24)12-18(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2
InChIKeyPNBZBNLSOIJVIP-UHFFFAOYSA-N
XLogP3.42
TPSA138.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
4-bromobutyl 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 53486698
7-(8-bromooctoxy)-5-hydroxy-2-phenylchromen-4-one
CID 172994912
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
6-nitrooxyhexyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 71723599
5-hydroxy-7-[2-(4-nitrophenyl)-2-oxoethoxy]-2-phenylchromen-4-one
CID 23960319
5-hydroxy-2-phenyl-7-(3-phenylprop-2-enoxy)chromen-4-one
CID 6802595
5-hydroxy-2-phenyl-7-(4-piperidin-4-ylbutoxy)chromen-4-one
CID 68755771
7-[(4-bromophenyl)methoxy]-5-hydroxy-2-phenylchromen-4-one
CID 6029612
7-[2-(benzylamino)ethoxy]-5-hydroxy-2-phenylchromen-4-one
CID 46898624
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
(2R)-2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxypropanoate
CID 6920592

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate?
The IUPAC name of (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate (CID 46887221) is (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate.
What is the SMILES notation for (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate?
The canonical SMILES for (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate is O=C(CCCCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1.
What is the InChIKey of (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate?
The InChIKey is PNBZBNLSOIJVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO9/c23-16-10-15(28-13-29-20(25)8-4-5-9-30-22(26)27)11-19-21(16)17(24)12-18(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2.
What are the key properties of (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate?
(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate has a molecular weight of 429.38 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxymethyl 5-nitrooxypentanoate is sourced from PubChem (CID 46887221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).