ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate

C22H21F3N2O5 — CID 43049888

IUPACethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CN(C)Cc3ccccc3OC(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C22H21F3N2O5/c1-3-30-21(29)26-16-8-9-17-15(10-20(28)31-19(17)11-16)13-27(2)12-14-6-4-5-7-18(14)32-22(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,26,29)
InChIKeyRYRUYGLBOCYGLS-UHFFFAOYSA-N
MW450.41 g/mol
LogP4.89
Rot. Bonds7

About ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 43049888) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
PubChem CID43049888
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC Nameethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CN(C)Cc3ccccc3OC(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C22H21F3N2O5/c1-3-30-21(29)26-16-8-9-17-15(10-20(28)31-19(17)11-16)13-27(2)12-14-6-4-5-7-18(14)32-22(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,26,29)
InChIKeyRYRUYGLBOCYGLS-UHFFFAOYSA-N
XLogP4.89
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.89
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

ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate
CID 55351227
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43061695
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 8016852
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
ethyl N-[4-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]-2-oxochromen-7-yl]carbamate
CID 46405824
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
2-(2-oxo-4-propylchromen-7-yl)oxy-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 42378552
ethyl N-[4-[(5-fluoro-2-nitrophenoxy)methyl]-2-oxochromen-7-yl]carbamate
CID 7846163

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate (CID 43049888) is ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CN(C)Cc3ccccc3OC(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is RYRUYGLBOCYGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-3-30-21(29)26-16-8-9-17-15(10-20(28)31-19(17)11-16)13-27(2)12-14-6-4-5-7-18(14)32-22(23,24)25/h4-11H,3,12-13H2,1-2H3,(H,26,29).
What are the key properties of ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 450.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 43049888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).