3,4-bis(4-chlorophenyl)isochromen-1-one

C21H12Cl2O2 — CID 154713912

IUPAC3,4-bis(4-chlorophenyl)isochromen-1-one
SMILESO=c1oc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H12Cl2O2/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21(24)25-20(19)14-7-11-16(23)12-8-14/h1-12H
InChIKeyIEUYYJCWOAFEFO-UHFFFAOYSA-N
MW367.23 g/mol
LogP6.43
Rot. Bonds2

About 3,4-bis(4-chlorophenyl)isochromen-1-one

3,4-bis(4-chlorophenyl)isochromen-1-one (PubChem CID 154713912) has the molecular formula C21H12Cl2O2 and a molecular weight of 367.23 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)isochromen-1-one.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)isochromen-1-one
PubChem CID154713912
Molecular FormulaC21H12Cl2O2
Molecular Weight367.23 g/mol
Exact Mass366.02
IUPAC Name3,4-bis(4-chlorophenyl)isochromen-1-one
SMILESO=c1oc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H12Cl2O2/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21(24)25-20(19)14-7-11-16(23)12-8-14/h1-12H
InChIKeyIEUYYJCWOAFEFO-UHFFFAOYSA-N
XLogP6.43
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.23
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)isochromen-1-one?
The IUPAC name of 3,4-bis(4-chlorophenyl)isochromen-1-one (CID 154713912) is 3,4-bis(4-chlorophenyl)isochromen-1-one.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)isochromen-1-one?
The canonical SMILES for 3,4-bis(4-chlorophenyl)isochromen-1-one is O=c1oc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 3,4-bis(4-chlorophenyl)isochromen-1-one?
The InChIKey is IEUYYJCWOAFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O2/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21(24)25-20(19)14-7-11-16(23)12-8-14/h1-12H.
What are the key properties of 3,4-bis(4-chlorophenyl)isochromen-1-one?
3,4-bis(4-chlorophenyl)isochromen-1-one has a molecular weight of 367.23 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)isochromen-1-one is sourced from PubChem (CID 154713912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).