(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate

C25H21NO7S — CID 4008588

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H21NO7S/c27-23-15-19(24-21-7-2-1-4-17(21)8-9-22(24)33-23)16-32-25(28)18-5-3-6-20(14-18)34(29,30)26-10-12-31-13-11-26/h1-9,14-15H,10-13,16H2
InChIKeyQXYCTOBVTKSEDC-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.32
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4008588) has the molecular formula C25H21NO7S and a molecular weight of 479.51 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID4008588
Molecular FormulaC25H21NO7S
Molecular Weight479.51 g/mol
Exact Mass479.10
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C25H21NO7S/c27-23-15-19(24-21-7-2-1-4-17(21)8-9-22(24)33-23)16-32-25(28)18-5-3-6-20(14-18)34(29,30)26-10-12-31-13-11-26/h1-9,14-15H,10-13,16H2
InChIKeyQXYCTOBVTKSEDC-UHFFFAOYSA-N
XLogP3.32
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-morpholin-4-ylsulfonylbenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate (CID 4008588) is (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is QXYCTOBVTKSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7S/c27-23-15-19(24-21-7-2-1-4-17(21)8-9-22(24)33-23)16-32-25(28)18-5-3-6-20(14-18)34(29,30)26-10-12-31-13-11-26/h1-9,14-15H,10-13,16H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 479.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).