2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

C31H37NO3 — CID 71013963

IUPAC2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1)c1ccc(C2(O)CCCC2)c(C)c1
InChIInChI=1S/C31H37NO3/c1-5-30(6-2,26-10-12-28(22(4)16-26)31(35)13-7-8-14-31)25-9-11-27(21(3)15-25)24-17-23(18-29(33)34)19-32-20-24/h9-12,15-17,19-20,35H,5-8,13-14,18H2,1-4H3,(H,33,34)
InChIKeyXYMNZBGACKAECS-UHFFFAOYSA-N
MW471.64 g/mol
LogP6.86
Rot. Bonds8

About 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 71013963) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID71013963
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1)c1ccc(C2(O)CCCC2)c(C)c1
InChIInChI=1S/C31H37NO3/c1-5-30(6-2,26-10-12-28(22(4)16-26)31(35)13-7-8-14-31)25-9-11-27(21(3)15-25)24-17-23(18-29(33)34)19-32-20-24/h9-12,15-17,19-20,35H,5-8,13-14,18H2,1-4H3,(H,33,34)
InChIKeyXYMNZBGACKAECS-UHFFFAOYSA-N
XLogP6.86
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.86
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-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 71013963) is 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1)c1ccc(C2(O)CCCC2)c(C)c1.
What is the InChIKey of 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is XYMNZBGACKAECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3/c1-5-30(6-2,26-10-12-28(22(4)16-26)31(35)13-7-8-14-31)25-9-11-27(21(3)15-25)24-17-23(18-29(33)34)19-32-20-24/h9-12,15-17,19-20,35H,5-8,13-14,18H2,1-4H3,(H,33,34).
What are the key properties of 2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
2-[5-[4-[3-[4-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 471.64 g/mol, XLogP of 6.86, 8 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-(1-hydroxycyclopentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 71013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).