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

C34H45NO3 — CID 143365888

IUPAC2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(CCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C34H45NO3/c1-9-34(10-2,28-12-11-26(23(3)17-28)15-16-33(8,38)32(5,6)7)29-13-14-30(24(4)18-29)27-19-25(20-31(36)37)21-35-22-27/h11-14,17-19,21-22,38H,9-10,15-16,20H2,1-8H3,(H,36,37)
InChIKeyXVYKNYAIZZZOPA-UHFFFAOYSA-N
MW515.74 g/mol
LogP7.83
Rot. Bonds10

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

2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 143365888) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID143365888
Molecular FormulaC34H45NO3
Molecular Weight515.74 g/mol
Exact Mass515.34
IUPAC Name2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(CCC(C)(O)C(C)(C)C)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C34H45NO3/c1-9-34(10-2,28-12-11-26(23(3)17-28)15-16-33(8,38)32(5,6)7)29-13-14-30(24(4)18-29)27-19-25(20-31(36)37)21-35-22-27/h11-14,17-19,21-22,38H,9-10,15-16,20H2,1-8H3,(H,36,37)
InChIKeyXVYKNYAIZZZOPA-UHFFFAOYSA-N
XLogP7.83
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 57.83
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-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 143365888) is 2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(CCC(C)(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-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is XVYKNYAIZZZOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO3/c1-9-34(10-2,28-12-11-26(23(3)17-28)15-16-33(8,38)32(5,6)7)29-13-14-30(24(4)18-29)27-19-25(20-31(36)37)21-35-22-27/h11-14,17-19,21-22,38H,9-10,15-16,20H2,1-8H3,(H,36,37).
What are the key properties of 2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
2-[5-[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 515.74 g/mol, XLogP of 7.83, 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-3,4,4-trimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 143365888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).