4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C20H20FNO4 — CID 89444541

IUPAC4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1cc(F)ccc1OC1CCC1
InChIInChI=1S/C20H20FNO4/c21-14-7-8-18(26-15-3-1-4-15)13(11-14)12-22-9-10-25-19-16(20(23)24)5-2-6-17(19)22/h2,5-8,11,15H,1,3-4,9-10,12H2,(H,23,24)
InChIKeyAIJOOWWEHJYZFG-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.85
Rot. Bonds5

About 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 89444541) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID89444541
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1cc(F)ccc1OC1CCC1
InChIInChI=1S/C20H20FNO4/c21-14-7-8-18(26-15-3-1-4-15)13(11-14)12-22-9-10-25-19-16(20(23)24)5-2-6-17(19)22/h2,5-8,11,15H,1,3-4,9-10,12H2,(H,23,24)
InChIKeyAIJOOWWEHJYZFG-UHFFFAOYSA-N
XLogP3.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 89444541) is 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCCN2Cc1cc(F)ccc1OC1CCC1.
What is the InChIKey of 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is AIJOOWWEHJYZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-14-7-8-18(26-15-3-1-4-15)13(11-14)12-22-9-10-25-19-16(20(23)24)5-2-6-17(19)22/h2,5-8,11,15H,1,3-4,9-10,12H2,(H,23,24).
What are the key properties of 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclobutyloxy-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 89444541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).