7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one

C19H17NO7S — CID 9111663

IUPAC7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(Oc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C19H17NO7S/c1-3-4-12-9-19(21)27-18-10-13(5-7-15(12)18)26-17-8-6-14(28(2,24)25)11-16(17)20(22)23/h5-11H,3-4H2,1-2H3
InChIKeyODTNOOMHTNVQTO-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.85
Rot. Bonds6

About 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one

7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one (PubChem CID 9111663) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one.

Molecular Properties

Compound Name7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one
PubChem CID9111663
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(Oc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C19H17NO7S/c1-3-4-12-9-19(21)27-18-10-13(5-7-15(12)18)26-17-8-6-14(28(2,24)25)11-16(17)20(22)23/h5-11H,3-4H2,1-2H3
InChIKeyODTNOOMHTNVQTO-UHFFFAOYSA-N
XLogP3.85
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
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 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one?
The IUPAC name of 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one (CID 9111663) is 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one.
What is the SMILES notation for 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one?
The canonical SMILES for 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(Oc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one?
The InChIKey is ODTNOOMHTNVQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S/c1-3-4-12-9-19(21)27-18-10-13(5-7-15(12)18)26-17-8-6-14(28(2,24)25)11-16(17)20(22)23/h5-11H,3-4H2,1-2H3.
What are the key properties of 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one?
7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one has a molecular weight of 403.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one is sourced from PubChem (CID 9111663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).