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

C18H16F3NO5 — CID 59394948

IUPAC4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(CN2CC(C(=O)O)Oc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C18H16F3NO5/c1-25-12-4-2-11(3-5-12)9-22-10-16(17(23)24)26-15-7-6-13(8-14(15)22)27-18(19,20)21/h2-8,16H,9-10H2,1H3,(H,23,24)
InChIKeyXBXYTQWTZDTCGP-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.45
Rot. Bonds5

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

4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 59394948) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID59394948
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Name4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOc1ccc(CN2CC(C(=O)O)Oc3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C18H16F3NO5/c1-25-12-4-2-11(3-5-12)9-22-10-16(17(23)24)26-15-7-6-13(8-14(15)22)27-18(19,20)21/h2-8,16H,9-10H2,1H3,(H,23,24)
InChIKeyXBXYTQWTZDTCGP-UHFFFAOYSA-N
XLogP3.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.45
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]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 59394948) is 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COc1ccc(CN2CC(C(=O)O)Oc3ccc(OC(F)(F)F)cc32)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is XBXYTQWTZDTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-25-12-4-2-11(3-5-12)9-22-10-16(17(23)24)26-15-7-6-13(8-14(15)22)27-18(19,20)21/h2-8,16H,9-10H2,1H3,(H,23,24).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-[(4-methoxyphenyl)methyl]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 383.32 g/mol, XLogP of 3.45, 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]-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 59394948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).