4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one

C18H15NO6 — CID 54688504

IUPAC4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO6/c20-17-14-7-1-2-9-16(14)25-18(21)15(17)8-4-10-24-13-6-3-5-12(11-13)19(22)23/h1-3,5-7,9,11,20H,4,8,10H2
InChIKeyIXBSFYWLMKOUDH-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.42
Rot. Bonds6

About 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one

4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one (PubChem CID 54688504) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one
PubChem CID54688504
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO6/c20-17-14-7-1-2-9-16(14)25-18(21)15(17)8-4-10-24-13-6-3-5-12(11-13)19(22)23/h1-3,5-7,9,11,20H,4,8,10H2
InChIKeyIXBSFYWLMKOUDH-UHFFFAOYSA-N
XLogP3.42
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
CID 54733322
4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one
CID 123961187
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
1-nitro-3-octoxybenzene
CID 3442932
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
1-nitro-3-pent-4-enoxybenzene
CID 11183362
4-(3-nitrophenoxy)butan-2-one
CID 60693072
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one (CID 54688504) is 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one is O=c1oc2ccccc2c(O)c1CCCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one?
The InChIKey is IXBSFYWLMKOUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c20-17-14-7-1-2-9-16(14)25-18(21)15(17)8-4-10-24-13-6-3-5-12(11-13)19(22)23/h1-3,5-7,9,11,20H,4,8,10H2.
What are the key properties of 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one?
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one has a molecular weight of 341.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one is sourced from PubChem (CID 54688504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).