(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one

C27H24F2O — CID 138981192

IUPAC(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one
SMILESO=C1CCC[C@]1(C[C@@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H24F2O/c28-24-14-9-20(10-15-24)8-11-22(21-12-16-25(29)17-13-21)19-27(18-4-7-26(27)30)23-5-2-1-3-6-23/h1-3,5-6,8-17,22H,4,7,18-19H2/b11-8+/t22-,27+/m1/s1
InChIKeyPULUWIXCCNOOKR-PNCHUZJTSA-N
MW402.48 g/mol
LogP6.84
Rot. Bonds6

About (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one

(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one (PubChem CID 138981192) has the molecular formula C27H24F2O and a molecular weight of 402.48 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one
PubChem CID138981192
Molecular FormulaC27H24F2O
Molecular Weight402.48 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one
SMILESO=C1CCC[C@]1(C[C@@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H24F2O/c28-24-14-9-20(10-15-24)8-11-22(21-12-16-25(29)17-13-21)19-27(18-4-7-26(27)30)23-5-2-1-3-6-23/h1-3,5-6,8-17,22H,4,7,18-19H2/b11-8+/t22-,27+/m1/s1
InChIKeyPULUWIXCCNOOKR-PNCHUZJTSA-N
XLogP6.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one?
The IUPAC name of (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one (CID 138981192) is (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one?
The canonical SMILES for (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one is O=C1CCC[C@]1(C[C@@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one?
The InChIKey is PULUWIXCCNOOKR-PNCHUZJTSA-N. The full InChI is InChI=1S/C27H24F2O/c28-24-14-9-20(10-15-24)8-11-22(21-12-16-25(29)17-13-21)19-27(18-4-7-26(27)30)23-5-2-1-3-6-23/h1-3,5-6,8-17,22H,4,7,18-19H2/b11-8+/t22-,27+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one?
(2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one has a molecular weight of 402.48 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-2,4-bis(4-fluorophenyl)but-3-enyl]-2-phenylcyclopentan-1-one is sourced from PubChem (CID 138981192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).