methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid

C51H40F12N2O4 — CID 87418543

IUPACmethyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid
SMILESCOC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.O=C(O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C26H21F6NO2.C25H19F6NO2/c1-35-24(34)20-6-3-17(4-7-20)2-5-18(14-15-25(27,28)29)21-10-13-23(33-16-21)19-8-11-22(12-9-19)26(30,31)32;26-24(27,28)14-13-17(4-1-16-2-5-19(6-3-16)23(33)34)20-9-12-22(32-15-20)18-7-10-21(11-8-18)25(29,30)31/h2-13,16,18H,14-15H2,1H3;1-12,15,17H,13-14H2,(H,33,34)/b5-2+;4-1+
InChIKeyATIZWMWFWVZEDH-GPYVHPKVSA-N
MW972.87 g/mol
LogP15.30
Rot. Bonds14

About methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid

methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid (PubChem CID 87418543) has the molecular formula C51H40F12N2O4 and a molecular weight of 972.87 g/mol. Its IUPAC name is methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid
PubChem CID87418543
Molecular FormulaC51H40F12N2O4
Molecular Weight972.87 g/mol
Exact Mass972.28
IUPAC Namemethyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid
SMILESCOC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.O=C(O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C26H21F6NO2.C25H19F6NO2/c1-35-24(34)20-6-3-17(4-7-20)2-5-18(14-15-25(27,28)29)21-10-13-23(33-16-21)19-8-11-22(12-9-19)26(30,31)32;26-24(27,28)14-13-17(4-1-16-2-5-19(6-3-16)23(33)34)20-9-12-22(32-15-20)18-7-10-21(11-8-18)25(29,30)31/h2-13,16,18H,14-15H2,1H3;1-12,15,17H,13-14H2,(H,33,34)/b5-2+;4-1+
InChIKeyATIZWMWFWVZEDH-GPYVHPKVSA-N
XLogP15.30
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.87
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid?
The IUPAC name of methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid (CID 87418543) is methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid.
What is the SMILES notation for methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid?
The canonical SMILES for methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid is COC(=O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.O=C(O)c1ccc(/C=C/C(CCC(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid?
The InChIKey is ATIZWMWFWVZEDH-GPYVHPKVSA-N. The full InChI is InChI=1S/C26H21F6NO2.C25H19F6NO2/c1-35-24(34)20-6-3-17(4-7-20)2-5-18(14-15-25(27,28)29)21-10-13-23(33-16-21)19-8-11-22(12-9-19)26(30,31)32;26-24(27,28)14-13-17(4-1-16-2-5-19(6-3-16)23(33)34)20-9-12-22(32-15-20)18-7-10-21(11-8-18)25(29,30)31/h2-13,16,18H,14-15H2,1H3;1-12,15,17H,13-14H2,(H,33,34)/b5-2+;4-1+.
What are the key properties of methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid?
methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid has a molecular weight of 972.87 g/mol, XLogP of 15.30, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoate;4-[(E)-6,6,6-trifluoro-3-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]hex-1-enyl]benzoic acid is sourced from PubChem (CID 87418543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).