2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one

C29H22Cl2F2O — CID 141029960

IUPAC2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(-c2ccc(F)cc2)c(Cl)c1)c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C29H22Cl2F2O/c1-17(21-7-13-25(27(30)15-21)19-3-9-23(32)10-4-19)29(34)18(2)22-8-14-26(28(31)16-22)20-5-11-24(33)12-6-20/h3-18H,1-2H3
InChIKeyABTGZZXWVZGFFH-UHFFFAOYSA-N
MW495.40 g/mol
LogP9.08
Rot. Bonds6

About 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one

2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one (PubChem CID 141029960) has the molecular formula C29H22Cl2F2O and a molecular weight of 495.40 g/mol. Its IUPAC name is 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one
PubChem CID141029960
Molecular FormulaC29H22Cl2F2O
Molecular Weight495.40 g/mol
Exact Mass494.10
IUPAC Name2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(-c2ccc(F)cc2)c(Cl)c1)c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C29H22Cl2F2O/c1-17(21-7-13-25(27(30)15-21)19-3-9-23(32)10-4-19)29(34)18(2)22-8-14-26(28(31)16-22)20-5-11-24(33)12-6-20/h3-18H,1-2H3
InChIKeyABTGZZXWVZGFFH-UHFFFAOYSA-N
XLogP9.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one (CID 141029960) is 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(-c2ccc(F)cc2)c(Cl)c1)c1ccc(-c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one?
The InChIKey is ABTGZZXWVZGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F2O/c1-17(21-7-13-25(27(30)15-21)19-3-9-23(32)10-4-19)29(34)18(2)22-8-14-26(28(31)16-22)20-5-11-24(33)12-6-20/h3-18H,1-2H3.
What are the key properties of 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one?
2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one has a molecular weight of 495.40 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-chloro-4-(4-fluorophenyl)phenyl]pentan-3-one is sourced from PubChem (CID 141029960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).