7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid

C16H12FNO3 — CID 122534469

IUPAC7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid
SMILESCC1ON=C(C(=O)O)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C16H12FNO3/c1-9-14-8-11(10-2-5-12(17)6-3-10)4-7-13(14)15(16(19)20)18-21-9/h2-9H,1H3,(H,19,20)
InChIKeyPWTCNQQNFPADOU-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.37
Rot. Bonds2

About 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid

7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid (PubChem CID 122534469) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid
PubChem CID122534469
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid
SMILESCC1ON=C(C(=O)O)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C16H12FNO3/c1-9-14-8-11(10-2-5-12(17)6-3-10)4-7-13(14)15(16(19)20)18-21-9/h2-9H,1H3,(H,19,20)
InChIKeyPWTCNQQNFPADOU-UHFFFAOYSA-N
XLogP3.37
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 122534530
(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
CID 140757442
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
CID 131746407
2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
6-fluoro-3-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 46313893
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone
CID 58769516
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
(1S)-4-(4-fluorophenyl)-11-hydroxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69150328
5-(4-fluorophenyl)-6-methyl-2-propylpyridine-3-carboxylic acid
CID 114834320

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid?
The IUPAC name of 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid (CID 122534469) is 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid?
The canonical SMILES for 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid is CC1ON=C(C(=O)O)c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid?
The InChIKey is PWTCNQQNFPADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-9-14-8-11(10-2-5-12(17)6-3-10)4-7-13(14)15(16(19)20)18-21-9/h2-9H,1H3,(H,19,20).
What are the key properties of 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid?
7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 122534469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).