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

C22H20FNO8S — CID 5163874

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1
InChIInChI=1S/C22H20FNO8S/c1-29-16-3-4-17-15(11-21(25)32-19(17)12-16)13-31-22(26)14-2-5-18(23)20(10-14)33(27,28)24-6-8-30-9-7-24/h2-5,10-12H,6-9,13H2,1H3
InChIKeyXUWSGKBHPZRJNR-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.32
Rot. Bonds6

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

(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 5163874) has the molecular formula C22H20FNO8S and a molecular weight of 477.47 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID5163874
Molecular FormulaC22H20FNO8S
Molecular Weight477.47 g/mol
Exact Mass477.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1
InChIInChI=1S/C22H20FNO8S/c1-29-16-3-4-17-15(11-21(25)32-19(17)12-16)13-31-22(26)14-2-5-18(23)20(10-14)33(27,28)24-6-8-30-9-7-24/h2-5,10-12H,6-9,13H2,1H3
InChIKeyXUWSGKBHPZRJNR-UHFFFAOYSA-N
XLogP2.32
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4666329
(7-methoxy-2-oxochromen-4-yl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3651225
(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42983402
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628583
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(3-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 27010764

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 5163874) is (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is COc1ccc2c(COC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XUWSGKBHPZRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO8S/c1-29-16-3-4-17-15(11-21(25)32-19(17)12-16)13-31-22(26)14-2-5-18(23)20(10-14)33(27,28)24-6-8-30-9-7-24/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 477.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5163874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).