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

C19H18F3NO5 — CID 59395039

IUPAC4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(CN2CC(C)(C(=O)O)Oc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C19H18F3NO5/c1-18(17(24)25)11-23(10-12-3-5-13(26-2)6-4-12)15-9-14(27-19(20,21)22)7-8-16(15)28-18/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyRANWKLVPEZLNBU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.84
Rot. Bonds5

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

4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 59395039) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid
PubChem CID59395039
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(CN2CC(C)(C(=O)O)Oc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C19H18F3NO5/c1-18(17(24)25)11-23(10-12-3-5-13(26-2)6-4-12)15-9-14(27-19(20,21)22)7-8-16(15)28-18/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyRANWKLVPEZLNBU-UHFFFAOYSA-N
XLogP3.84
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid (CID 59395039) is 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid is COc1ccc(CN2CC(C)(C(=O)O)Oc3ccc(OC(F)(F)F)cc32)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is RANWKLVPEZLNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-18(17(24)25)11-23(10-12-3-5-13(26-2)6-4-12)15-9-14(27-19(20,21)22)7-8-16(15)28-18/h3-9H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid?
4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-methyl-6-(trifluoromethoxy)-3H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 59395039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).