7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C16H13FO5 — CID 69168065

IUPAC7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCOc1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1F
InChIInChI=1S/C16H13FO5/c1-20-13-3-2-9(7-12(13)17)10-6-11(16(18)19)15-14(8-10)21-4-5-22-15/h2-3,6-8H,4-5H2,1H3,(H,18,19)
InChIKeyDGLRSCSURLVNAX-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.97
Rot. Bonds3

About 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69168065) has the molecular formula C16H13FO5 and a molecular weight of 304.27 g/mol. Its IUPAC name is 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69168065
Molecular FormulaC16H13FO5
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCOc1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1F
InChIInChI=1S/C16H13FO5/c1-20-13-3-2-9(7-12(13)17)10-6-11(16(18)19)15-14(8-10)21-4-5-22-15/h2-3,6-8H,4-5H2,1H3,(H,18,19)
InChIKeyDGLRSCSURLVNAX-UHFFFAOYSA-N
XLogP2.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69168065) is 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is COc1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is DGLRSCSURLVNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO5/c1-20-13-3-2-9(7-12(13)17)10-6-11(16(18)19)15-14(8-10)21-4-5-22-15/h2-3,6-8H,4-5H2,1H3,(H,18,19).
What are the key properties of 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69168065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).