2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

C33H43NO3 — CID 15941709

IUPAC2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C33H43NO3/c1-8-33(9-2,27-12-10-25(22(3)16-27)11-15-30(35)32(5,6)7)28-13-14-29(23(4)17-28)26-18-24(19-31(36)37)20-34-21-26/h10,12-14,16-18,20-21,30,35H,8-9,11,15,19H2,1-7H3,(H,36,37)
InChIKeyIMIAULIMCIUGPD-UHFFFAOYSA-N
MW501.71 g/mol
LogP7.44
Rot. Bonds10

About 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 15941709) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID15941709
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C33H43NO3/c1-8-33(9-2,27-12-10-25(22(3)16-27)11-15-30(35)32(5,6)7)28-13-14-29(23(4)17-28)26-18-24(19-31(36)37)20-34-21-26/h10,12-14,16-18,20-21,30,35H,8-9,11,15,19H2,1-7H3,(H,36,37)
InChIKeyIMIAULIMCIUGPD-UHFFFAOYSA-N
XLogP7.44
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 15941709) is 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is IMIAULIMCIUGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO3/c1-8-33(9-2,27-12-10-25(22(3)16-27)11-15-30(35)32(5,6)7)28-13-14-29(23(4)17-28)26-18-24(19-31(36)37)20-34-21-26/h10,12-14,16-18,20-21,30,35H,8-9,11,15,19H2,1-7H3,(H,36,37).
What are the key properties of 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 501.71 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 15941709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).