(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C23H25NO7S — CID 41121739

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C23H25NO7S/c1-13(2)24-32(27,28)21-10-16(6-7-19(21)29-5)23(26)30-12-17-11-22(25)31-20-9-15(4)14(3)8-18(17)20/h6-11,13,24H,12H2,1-5H3
InChIKeyVSFQYFKRNQZVTQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.46
Rot. Bonds7

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 41121739) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
PubChem CID41121739
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C23H25NO7S/c1-13(2)24-32(27,28)21-10-16(6-7-19(21)29-5)23(26)30-12-17-11-22(25)31-20-9-15(4)14(3)8-18(17)20/h6-11,13,24H,12H2,1-5H3
InChIKeyVSFQYFKRNQZVTQ-UHFFFAOYSA-N
XLogP3.46
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 30995688

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 41121739) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is VSFQYFKRNQZVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-13(2)24-32(27,28)21-10-16(6-7-19(21)29-5)23(26)30-12-17-11-22(25)31-20-9-15(4)14(3)8-18(17)20/h6-11,13,24H,12H2,1-5H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 459.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 41121739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).