4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one

C21H20N2O8S — CID 26436675

IUPAC4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
SMILESCc1cc(=O)oc2c(C)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)ccc12
InChIInChI=1S/C21H20N2O8S/c1-13-11-20(24)31-21-14(2)17(6-4-16(13)21)30-18-5-3-15(23(25)26)12-19(18)32(27,28)22-7-9-29-10-8-22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyANDXXZFKMQNZHC-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.13
Rot. Bonds5

About 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one

4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one (PubChem CID 26436675) has the molecular formula C21H20N2O8S and a molecular weight of 460.46 g/mol. Its IUPAC name is 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
PubChem CID26436675
Molecular FormulaC21H20N2O8S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
SMILESCc1cc(=O)oc2c(C)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)ccc12
InChIInChI=1S/C21H20N2O8S/c1-13-11-20(24)31-21-14(2)17(6-4-16(13)21)30-18-5-3-15(23(25)26)12-19(18)32(27,28)22-7-9-29-10-8-22/h3-6,11-12H,7-10H2,1-2H3
InChIKeyANDXXZFKMQNZHC-UHFFFAOYSA-N
XLogP3.13
TPSA129.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
CID 24507826
2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
CID 3677173
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23907734
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
CID 26451934
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one?
The IUPAC name of 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one (CID 26436675) is 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one.
What is the SMILES notation for 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one?
The canonical SMILES for 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one is Cc1cc(=O)oc2c(C)c(Oc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)ccc12.
What is the InChIKey of 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one?
The InChIKey is ANDXXZFKMQNZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8S/c1-13-11-20(24)31-21-14(2)17(6-4-16(13)21)30-18-5-3-15(23(25)26)12-19(18)32(27,28)22-7-9-29-10-8-22/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one?
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one has a molecular weight of 460.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one is sourced from PubChem (CID 26436675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).