4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one

C19H16N2O9 — CID 54686038

IUPAC4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one
SMILESCc1ccc(OCCCOc2ccc3c(O)c([N+](=O)[O-])c(=O)oc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O9/c1-11-3-6-15(14(9-11)20(24)25)29-8-2-7-28-12-4-5-13-16(10-12)30-19(23)17(18(13)22)21(26)27/h3-6,9-10,22H,2,7-8H2,1H3
InChIKeyDOQAAFROJULWGE-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.47
Rot. Bonds8

About 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one

4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one (PubChem CID 54686038) has the molecular formula C19H16N2O9 and a molecular weight of 416.34 g/mol. Its IUPAC name is 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one
PubChem CID54686038
Molecular FormulaC19H16N2O9
Molecular Weight416.34 g/mol
Exact Mass416.09
IUPAC Name4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one
SMILESCc1ccc(OCCCOc2ccc3c(O)c([N+](=O)[O-])c(=O)oc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O9/c1-11-3-6-15(14(9-11)20(24)25)29-8-2-7-28-12-4-5-13-16(10-12)30-19(23)17(18(13)22)21(26)27/h3-6,9-10,22H,2,7-8H2,1H3
InChIKeyDOQAAFROJULWGE-UHFFFAOYSA-N
XLogP3.47
TPSA155.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

7-Hydroxy-4-methyl-8-nitrocoumarin
CID 5376327
ethyl [(4-methyl-6-nitro-2-oxo-2H-chromen-7-yl)oxy]acetate
CID 734975
7-hydroxy-4-methyl-6-[(E)-phenyldiazenyl]-2H-chromen-2-one
CID 135436035
7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 1109318
3,4-dimethyl-7-((4-nitrobenzyl)oxy)-2H-chromen-2-one
CID 939812
4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]-2H-chromen-2-one
CID 1323001
7-(2,4-dinitrophenoxy)-4-methyl-2H-chromen-2-one
CID 3121201
7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
CID 5682293
4-Hydroxy-7-[3-(2-methylphenoxy)propoxy]-3-nitrochromen-2-one
CID 54686040
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
7-Hydroxy-4-methyl-6-nitrocoumarin
CID 5385113
7-(2,4-Dinitrophenoxy)chromen-2-one
CID 1908550

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one?
The IUPAC name of 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one (CID 54686038) is 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one.
What is the SMILES notation for 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one?
The canonical SMILES for 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one is Cc1ccc(OCCCOc2ccc3c(O)c([N+](=O)[O-])c(=O)oc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one?
The InChIKey is DOQAAFROJULWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O9/c1-11-3-6-15(14(9-11)20(24)25)29-8-2-7-28-12-4-5-13-16(10-12)30-19(23)17(18(13)22)21(26)27/h3-6,9-10,22H,2,7-8H2,1H3.
What are the key properties of 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one?
4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one has a molecular weight of 416.34 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[3-(4-methyl-2-nitrophenoxy)propoxy]-3-nitrochromen-2-one is sourced from PubChem (CID 54686038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).