(7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C23H23NO8S — CID 4571911

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H23NO8S/c1-15-3-5-18-17(13-22(25)32-20(18)11-15)14-31-23(26)16-4-6-19(29-2)21(12-16)33(27,28)24-7-9-30-10-8-24/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyFDOAPSZQWYMCOQ-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.49
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

(7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4571911) has the molecular formula C23H23NO8S and a molecular weight of 473.50 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4571911
Molecular FormulaC23H23NO8S
Molecular Weight473.50 g/mol
Exact Mass473.11
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H23NO8S/c1-15-3-5-18-17(13-22(25)32-20(18)11-15)14-31-23(26)16-4-6-19(29-2)21(12-16)33(27,28)24-7-9-30-10-8-24/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyFDOAPSZQWYMCOQ-UHFFFAOYSA-N
XLogP2.49
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 4571911) is (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FDOAPSZQWYMCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8S/c1-15-3-5-18-17(13-22(25)32-20(18)11-15)14-31-23(26)16-4-6-19(29-2)21(12-16)33(27,28)24-7-9-30-10-8-24/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 473.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4571911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).