ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate

C33H35F6NO3 — CID 76545465

IUPACethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(CC)(CC)c3ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c3)cc2C)c1
InChIInChI=1S/C33H35F6NO3/c1-6-30(7-2,26-10-9-24(21(4)15-26)13-14-31(42,32(34,35)36)33(37,38)39)27-11-12-28(22(5)16-27)25-17-23(19-40-20-25)18-29(41)43-8-3/h9-17,19-20,42H,6-8,18H2,1-5H3
InChIKeyOFPLVVOSMLTGGK-UHFFFAOYSA-N
MW607.63 g/mol
LogP8.45
Rot. Bonds10

About ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate

ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate (PubChem CID 76545465) has the molecular formula C33H35F6NO3 and a molecular weight of 607.63 g/mol. Its IUPAC name is ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate
PubChem CID76545465
Molecular FormulaC33H35F6NO3
Molecular Weight607.63 g/mol
Exact Mass607.25
IUPAC Nameethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(CC)(CC)c3ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c3)cc2C)c1
InChIInChI=1S/C33H35F6NO3/c1-6-30(7-2,26-10-9-24(21(4)15-26)13-14-31(42,32(34,35)36)33(37,38)39)27-11-12-28(22(5)16-27)25-17-23(19-40-20-25)18-29(41)43-8-3/h9-17,19-20,42H,6-8,18H2,1-5H3
InChIKeyOFPLVVOSMLTGGK-UHFFFAOYSA-N
XLogP8.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate (CID 76545465) is ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(-c2ccc(C(CC)(CC)c3ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c3)cc2C)c1.
What is the InChIKey of ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate?
The InChIKey is OFPLVVOSMLTGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6NO3/c1-6-30(7-2,26-10-9-24(21(4)15-26)13-14-31(42,32(34,35)36)33(37,38)39)27-11-12-28(22(5)16-27)25-17-23(19-40-20-25)18-29(41)43-8-3/h9-17,19-20,42H,6-8,18H2,1-5H3.
What are the key properties of ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate?
ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate has a molecular weight of 607.63 g/mol, XLogP of 8.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 76545465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).