4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one

C26H21Cl3F3NO — CID 134225404

IUPAC4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)CCCc1ccc(Cl)nc1
InChIInChI=1S/C26H21Cl3F3NO/c1-16-11-17(6-9-23(26(30,31)32)19-12-20(27)14-21(28)13-19)5-8-22(16)24(34)4-2-3-18-7-10-25(29)33-15-18/h5-15,23H,2-4H2,1H3/b9-6+
InChIKeyMIRDKZUYFMJXNE-RMKNXTFCSA-N
MW526.81 g/mol
LogP8.92
Rot. Bonds8

About 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one

4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one (PubChem CID 134225404) has the molecular formula C26H21Cl3F3NO and a molecular weight of 526.81 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one
PubChem CID134225404
Molecular FormulaC26H21Cl3F3NO
Molecular Weight526.81 g/mol
Exact Mass525.06
IUPAC Name4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)CCCc1ccc(Cl)nc1
InChIInChI=1S/C26H21Cl3F3NO/c1-16-11-17(6-9-23(26(30,31)32)19-12-20(27)14-21(28)13-19)5-8-22(16)24(34)4-2-3-18-7-10-25(29)33-15-18/h5-15,23H,2-4H2,1H3/b9-6+
InChIKeyMIRDKZUYFMJXNE-RMKNXTFCSA-N
XLogP8.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one (CID 134225404) is 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one is Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)CCCc1ccc(Cl)nc1.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one?
The InChIKey is MIRDKZUYFMJXNE-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H21Cl3F3NO/c1-16-11-17(6-9-23(26(30,31)32)19-12-20(27)14-21(28)13-19)5-8-22(16)24(34)4-2-3-18-7-10-25(29)33-15-18/h5-15,23H,2-4H2,1H3/b9-6+.
What are the key properties of 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one?
4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one has a molecular weight of 526.81 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one is sourced from PubChem (CID 134225404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).