2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate

C20H20F3NO6 — CID 5208246

IUPAC2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO6/c1-27-9-10-28-19(26)17-15(11-5-7-12(8-6-11)30-20(21,22)23)16-13(25)3-2-4-14(16)29-18(17)24/h5-8,15H,2-4,9-10,24H2,1H3
InChIKeySOEYZCWDTJWEBN-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.07
Rot. Bonds6

About 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate

2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 5208246) has the molecular formula C20H20F3NO6 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID5208246
Molecular FormulaC20H20F3NO6
Molecular Weight427.38 g/mol
Exact Mass427.12
IUPAC Name2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO6/c1-27-9-10-28-19(26)17-15(11-5-7-12(8-6-11)30-20(21,22)23)16-13(25)3-2-4-14(16)29-18(17)24/h5-8,15H,2-4,9-10,24H2,1H3
InChIKeySOEYZCWDTJWEBN-UHFFFAOYSA-N
XLogP3.07
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 7242368
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
methyl (4S)-2-amino-5-oxo-4-(4-prop-2-ynoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 41005896
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
methyl (4S)-2-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126139129
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
methyl (4R)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130758
methyl (4S)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130755
2-methoxyethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3156353
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 5208246) is 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate is COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is SOEYZCWDTJWEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO6/c1-27-9-10-28-19(26)17-15(11-5-7-12(8-6-11)30-20(21,22)23)16-13(25)3-2-4-14(16)29-18(17)24/h5-8,15H,2-4,9-10,24H2,1H3.
What are the key properties of 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 427.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 5208246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).