2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

C33H39NO3S — CID 58184204

IUPAC2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C2CSCCC2O)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C33H39NO3S/c1-5-33(6-2,28-10-9-25(22(3)15-28)7-8-26-21-38-14-13-31(26)35)29-11-12-30(23(4)16-29)27-17-24(18-32(36)37)19-34-20-27/h7-12,15-17,19-20,26,31,35H,5-6,13-14,18,21H2,1-4H3,(H,36,37)/b8-7+
InChIKeyWGOMTHLXTHCVET-BQYQJAHWSA-N
MW529.75 g/mol
LogP7.23
Rot. Bonds9

About 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 58184204) has the molecular formula C33H39NO3S and a molecular weight of 529.75 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID58184204
Molecular FormulaC33H39NO3S
Molecular Weight529.75 g/mol
Exact Mass529.27
IUPAC Name2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(/C=C/C2CSCCC2O)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C33H39NO3S/c1-5-33(6-2,28-10-9-25(22(3)15-28)7-8-26-21-38-14-13-31(26)35)29-11-12-30(23(4)16-29)27-17-24(18-32(36)37)19-34-20-27/h7-12,15-17,19-20,26,31,35H,5-6,13-14,18,21H2,1-4H3,(H,36,37)/b8-7+
InChIKeyWGOMTHLXTHCVET-BQYQJAHWSA-N
XLogP7.23
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-{1-ethyl-1-[3-methyl-4-((E)-4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butenyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid Methyl Ester
CID 57454137
[5-(4-{1-ethyl-1-[3-methyl-4-((E)-4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-1-butenyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic acid ethyl ester
CID 57454138
[5-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid Methyl Ester
CID 57709086
[5-(4-{1-ethyl-1-[3-methyl-4-(4,4,4-trifluoro-3-hydroxy-3-trifluoromethyl-butyl)-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid
CID 57709189
2-[1-[[3-[2-(2-Hydroxypropyl)phenyl]-1-[3-[2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 67769574
Methyl 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 76545464
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
ethyl 2-[5-[4-[3-[4-[(E)-1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
CID 87701010
Ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
CID 173139910
2-Ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid
CID 25226064
[6-(4-{1-ethyl-1-[4-(3-hydroxy-4,4-dimethyl-pentyl)-3-methyl-phenyl]-propyl}-2-methyl-phenyl)-pyridin-3-yl]-acetic Acid
CID 15941708
2-[5-[4-[3-[4-(3-Hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
CID 15941709

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 58184204) is 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(/C=C/C2CSCCC2O)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is WGOMTHLXTHCVET-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H39NO3S/c1-5-33(6-2,28-10-9-25(22(3)15-28)7-8-26-21-38-14-13-31(26)35)29-11-12-30(23(4)16-29)27-17-24(18-32(36)37)19-34-20-27/h7-12,15-17,19-20,26,31,35H,5-6,13-14,18,21H2,1-4H3,(H,36,37)/b8-7+.
What are the key properties of 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 529.75 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[4-[(E)-2-(4-hydroxythian-3-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 58184204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).