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

C20H20F3NO5 — CID 67461272

IUPAC3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCC1C(C(=O)O)Oc2ccc(OC(F)(F)F)cc2N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H20F3NO5/c1-3-15-18(19(25)26)28-17-9-8-14(29-20(21,22)23)10-16(17)24(15)11-12-4-6-13(27-2)7-5-12/h4-10,15,18H,3,11H2,1-2H3,(H,25,26)
InChIKeyPRTAMPRNTVGIRK-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.22
Rot. Bonds6

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

3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 67461272) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID67461272
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCC1C(C(=O)O)Oc2ccc(OC(F)(F)F)cc2N1Cc1ccc(OC)cc1
InChIInChI=1S/C20H20F3NO5/c1-3-15-18(19(25)26)28-17-9-8-14(29-20(21,22)23)10-16(17)24(15)11-12-4-6-13(27-2)7-5-12/h4-10,15,18H,3,11H2,1-2H3,(H,25,26)
InChIKeyPRTAMPRNTVGIRK-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 67461272) is 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CCC1C(C(=O)O)Oc2ccc(OC(F)(F)F)cc2N1Cc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is PRTAMPRNTVGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-3-15-18(19(25)26)28-17-9-8-14(29-20(21,22)23)10-16(17)24(15)11-12-4-6-13(27-2)7-5-12/h4-10,15,18H,3,11H2,1-2H3,(H,25,26).
What are the key properties of 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 67461272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).