3-(3-chloro-4-fluorophenyl)isochromen-1-one

C15H8ClFO2 — CID 57387765

IUPAC3-(3-chloro-4-fluorophenyl)isochromen-1-one
SMILESO=c1oc(-c2ccc(F)c(Cl)c2)cc2ccccc12
InChIInChI=1S/C15H8ClFO2/c16-12-7-10(5-6-13(12)17)14-8-9-3-1-2-4-11(9)15(18)19-14/h1-8H
InChIKeyNQNFUNBTYYCFQO-UHFFFAOYSA-N
MW274.68 g/mol
LogP4.25
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)isochromen-1-one

3-(3-chloro-4-fluorophenyl)isochromen-1-one (PubChem CID 57387765) has the molecular formula C15H8ClFO2 and a molecular weight of 274.68 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)isochromen-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)isochromen-1-one
PubChem CID57387765
Molecular FormulaC15H8ClFO2
Molecular Weight274.68 g/mol
Exact Mass274.02
IUPAC Name3-(3-chloro-4-fluorophenyl)isochromen-1-one
SMILESO=c1oc(-c2ccc(F)c(Cl)c2)cc2ccccc12
InChIInChI=1S/C15H8ClFO2/c16-12-7-10(5-6-13(12)17)14-8-9-3-1-2-4-11(9)15(18)19-14/h1-8H
InChIKeyNQNFUNBTYYCFQO-UHFFFAOYSA-N
XLogP4.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)isochromen-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)isochromen-1-one (CID 57387765) is 3-(3-chloro-4-fluorophenyl)isochromen-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)isochromen-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)isochromen-1-one is O=c1oc(-c2ccc(F)c(Cl)c2)cc2ccccc12.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)isochromen-1-one?
The InChIKey is NQNFUNBTYYCFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFO2/c16-12-7-10(5-6-13(12)17)14-8-9-3-1-2-4-11(9)15(18)19-14/h1-8H.
What are the key properties of 3-(3-chloro-4-fluorophenyl)isochromen-1-one?
3-(3-chloro-4-fluorophenyl)isochromen-1-one has a molecular weight of 274.68 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)isochromen-1-one is sourced from PubChem (CID 57387765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).