4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one

C19H15NO7 — CID 57369793

IUPAC4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3
InChIKeyJTCREUDLEYTCAB-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.22
Rot. Bonds5

About 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one

4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one (PubChem CID 57369793) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one.

Molecular Properties

Compound Name4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
PubChem CID57369793
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3
InChIKeyJTCREUDLEYTCAB-UHFFFAOYSA-N
XLogP3.22
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
The IUPAC name of 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one (CID 57369793) is 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one.
What is the SMILES notation for 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
The canonical SMILES for 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one is CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
The InChIKey is JTCREUDLEYTCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3.
What are the key properties of 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one has a molecular weight of 369.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one is sourced from PubChem (CID 57369793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).