[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate

C22H21NO8S — CID 55311981

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3cc(S(C)(=O)=O)ccc3C)cc(=O)oc2c1
InChIInChI=1S/C22H21NO8S/c1-4-29-22(26)23-15-6-8-17-14(9-20(24)31-19(17)10-15)12-30-21(25)18-11-16(32(3,27)28)7-5-13(18)2/h5-11H,4,12H2,1-3H3,(H,23,26)
InChIKeyZCQXFOSIAHYBKH-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.43
Rot. Bonds6

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 55311981) has the molecular formula C22H21NO8S and a molecular weight of 459.48 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID55311981
Molecular FormulaC22H21NO8S
Molecular Weight459.48 g/mol
Exact Mass459.10
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3cc(S(C)(=O)=O)ccc3C)cc(=O)oc2c1
InChIInChI=1S/C22H21NO8S/c1-4-29-22(26)23-15-6-8-17-14(9-20(24)31-19(17)10-15)12-30-21(25)18-11-16(32(3,27)28)7-5-13(18)2/h5-11H,4,12H2,1-3H3,(H,23,26)
InChIKeyZCQXFOSIAHYBKH-UHFFFAOYSA-N
XLogP3.43
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378936
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate (CID 55311981) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate is CCOC(=O)Nc1ccc2c(COC(=O)c3cc(S(C)(=O)=O)ccc3C)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ZCQXFOSIAHYBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8S/c1-4-29-22(26)23-15-6-8-17-14(9-20(24)31-19(17)10-15)12-30-21(25)18-11-16(32(3,27)28)7-5-13(18)2/h5-11H,4,12H2,1-3H3,(H,23,26).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 459.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 55311981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).