6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid

C16H10BrFO3 — CID 22175611

IUPAC6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(F)cc2)c2cc(Br)ccc2CO1
InChIInChI=1S/C16H10BrFO3/c17-11-4-1-10-8-21-15(16(19)20)14(13(10)7-11)9-2-5-12(18)6-3-9/h1-7H,8H2,(H,19,20)
InChIKeyNETZWQVQRIMWRP-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.96
Rot. Bonds2

About 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid

6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid (PubChem CID 22175611) has the molecular formula C16H10BrFO3 and a molecular weight of 349.16 g/mol. Its IUPAC name is 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid
PubChem CID22175611
Molecular FormulaC16H10BrFO3
Molecular Weight349.16 g/mol
Exact Mass347.98
IUPAC Name6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(F)cc2)c2cc(Br)ccc2CO1
InChIInChI=1S/C16H10BrFO3/c17-11-4-1-10-8-21-15(16(19)20)14(13(10)7-11)9-2-5-12(18)6-3-9/h1-7H,8H2,(H,19,20)
InChIKeyNETZWQVQRIMWRP-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid (CID 22175611) is 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid is O=C(O)C1=C(c2ccc(F)cc2)c2cc(Br)ccc2CO1.
What is the InChIKey of 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid?
The InChIKey is NETZWQVQRIMWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFO3/c17-11-4-1-10-8-21-15(16(19)20)14(13(10)7-11)9-2-5-12(18)6-3-9/h1-7H,8H2,(H,19,20).
What are the key properties of 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid?
6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid has a molecular weight of 349.16 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-fluorophenyl)-1H-isochromene-3-carboxylic acid is sourced from PubChem (CID 22175611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).