2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid

C20H20F3NO5 — CID 67461276

IUPAC2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid
SMILESCCC1(C(=O)O)CN(Cc2ccc(OC)cc2)c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C20H20F3NO5/c1-3-19(18(25)26)12-24(11-13-4-6-14(27-2)7-5-13)16-10-15(28-20(21,22)23)8-9-17(16)29-19/h4-10H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyNLVYDZDNXKJHIS-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.23
Rot. Bonds6

About 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid

2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 67461276) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid
PubChem CID67461276
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid
SMILESCCC1(C(=O)O)CN(Cc2ccc(OC)cc2)c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C20H20F3NO5/c1-3-19(18(25)26)12-24(11-13-4-6-14(27-2)7-5-13)16-10-15(28-20(21,22)23)8-9-17(16)29-19/h4-10H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyNLVYDZDNXKJHIS-UHFFFAOYSA-N
XLogP4.23
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid (CID 67461276) is 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid is CCC1(C(=O)O)CN(Cc2ccc(OC)cc2)c2cc(OC(F)(F)F)ccc2O1.
What is the InChIKey of 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is NLVYDZDNXKJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-3-19(18(25)26)12-24(11-13-4-6-14(27-2)7-5-13)16-10-15(28-20(21,22)23)8-9-17(16)29-19/h4-10H,3,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 67461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).