1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone

C27H17F6NO — CID 155543445

IUPAC1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone
SMILESCC(=O)c1c(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H17F6NO/c1-16(35)24-23(12-11-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33)34-22-10-6-5-9-21(22)25(24)18-7-3-2-4-8-18/h2-15H,1H3/b12-11+
InChIKeyVAMPZAHHKZZTCI-VAWYXSNFSA-N
MW485.43 g/mol
LogP8.31
Rot. Bonds4

About 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone

1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone (PubChem CID 155543445) has the molecular formula C27H17F6NO and a molecular weight of 485.43 g/mol. Its IUPAC name is 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone
PubChem CID155543445
Molecular FormulaC27H17F6NO
Molecular Weight485.43 g/mol
Exact Mass485.12
IUPAC Name1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone
SMILESCC(=O)c1c(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H17F6NO/c1-16(35)24-23(12-11-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33)34-22-10-6-5-9-21(22)25(24)18-7-3-2-4-8-18/h2-15H,1H3/b12-11+
InChIKeyVAMPZAHHKZZTCI-VAWYXSNFSA-N
XLogP8.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone (CID 155543445) is 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone is CC(=O)c1c(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone?
The InChIKey is VAMPZAHHKZZTCI-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H17F6NO/c1-16(35)24-23(12-11-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33)34-22-10-6-5-9-21(22)25(24)18-7-3-2-4-8-18/h2-15H,1H3/b12-11+.
What are the key properties of 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone?
1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone has a molecular weight of 485.43 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone is sourced from PubChem (CID 155543445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).