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

C22H21NO6 — CID 7775602

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc(CC)cc3)cc(=O)oc2c1
InChIInChI=1S/C22H21NO6/c1-3-14-5-7-15(8-6-14)21(25)28-13-16-11-20(24)29-19-12-17(9-10-18(16)19)23-22(26)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyFFWNLJNDQIZSIU-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.28
Rot. Bonds6

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

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate (PubChem CID 7775602) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
PubChem CID7775602
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc(CC)cc3)cc(=O)oc2c1
InChIInChI=1S/C22H21NO6/c1-3-14-5-7-15(8-6-14)21(25)28-13-16-11-20(24)29-19-12-17(9-10-18(16)19)23-22(26)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,26)
InChIKeyFFWNLJNDQIZSIU-UHFFFAOYSA-N
XLogP4.28
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378936
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374694
methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
CID 43046921
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate (CID 7775602) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate is CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(CC)cc3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate?
The InChIKey is FFWNLJNDQIZSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-14-5-7-15(8-6-14)21(25)28-13-16-11-20(24)29-19-12-17(9-10-18(16)19)23-22(26)27-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,26).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate has a molecular weight of 395.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate is sourced from PubChem (CID 7775602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).