[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate

C24H24N2O9 — CID 41279689

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O9/c1-5-33-24(30)26-15-6-7-16-14(8-22(28)35-19(16)9-15)12-34-23(29)17-10-20(31-3)21(32-4)11-18(17)25-13(2)27/h6-11H,5,12H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyVGXXMSVCOPVARW-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.69
Rot. Bonds8

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 41279689) has the molecular formula C24H24N2O9 and a molecular weight of 484.46 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
PubChem CID41279689
Molecular FormulaC24H24N2O9
Molecular Weight484.46 g/mol
Exact Mass484.15
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)cc(=O)oc2c1
InChIInChI=1S/C24H24N2O9/c1-5-33-24(30)26-15-6-7-16-14(8-22(28)35-19(16)9-15)12-34-23(29)17-10-20(31-3)21(32-4)11-18(17)25-13(2)27/h6-11H,5,12H2,1-4H3,(H,25,27)(H,26,30)
InChIKeyVGXXMSVCOPVARW-UHFFFAOYSA-N
XLogP3.69
TPSA142.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311262
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 8016852

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate (CID 41279689) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate is CCOC(=O)Nc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is VGXXMSVCOPVARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O9/c1-5-33-24(30)26-15-6-7-16-14(8-22(28)35-19(16)9-15)12-34-23(29)17-10-20(31-3)21(32-4)11-18(17)25-13(2)27/h6-11H,5,12H2,1-4H3,(H,25,27)(H,26,30).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 484.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 41279689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).