2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid

C31H31F6NO3 — CID 15942125

IUPAC2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1
InChIInChI=1S/C31H31F6NO3/c1-5-28(6-2,24-10-11-25(20(4)16-24)26-12-7-21(18-38-26)17-27(39)40)23-9-8-22(19(3)15-23)13-14-29(41,30(32,33)34)31(35,36)37/h7-16,18,41H,5-6,17H2,1-4H3,(H,39,40)/b14-13+
InChIKeyIXKOMLZOWZTVJP-BUHFOSPRSA-N
MW579.58 g/mol
LogP7.97
Rot. Bonds9

About 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid

2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid (PubChem CID 15942125) has the molecular formula C31H31F6NO3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
PubChem CID15942125
Molecular FormulaC31H31F6NO3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1
InChIInChI=1S/C31H31F6NO3/c1-5-28(6-2,24-10-11-25(20(4)16-24)26-12-7-21(18-38-26)17-27(39)40)23-9-8-22(19(3)15-23)13-14-29(41,30(32,33)34)31(35,36)37/h7-16,18,41H,5-6,17H2,1-4H3,(H,39,40)/b14-13+
InChIKeyIXKOMLZOWZTVJP-BUHFOSPRSA-N
XLogP7.97
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid (CID 15942125) is 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1.
What is the InChIKey of 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?
The InChIKey is IXKOMLZOWZTVJP-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H31F6NO3/c1-5-28(6-2,24-10-11-25(20(4)16-24)26-12-7-21(18-38-26)17-27(39)40)23-9-8-22(19(3)15-23)13-14-29(41,30(32,33)34)31(35,36)37/h7-16,18,41H,5-6,17H2,1-4H3,(H,39,40)/b14-13+.
What are the key properties of 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?
2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid has a molecular weight of 579.58 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-methyl-4-[3-[3-methyl-4-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 15942125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).