2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

C34H41NO3 — CID 67065025

IUPAC2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1
InChIInChI=1S/C34H41NO3/c1-5-34(6-2,28-12-11-27(24(3)20-28)16-19-33(38)17-8-7-9-18-33)29-13-14-30(25(4)21-29)31-15-10-26(23-35-31)22-32(36)37/h10-16,19-21,23,38H,5-9,17-18,22H2,1-4H3,(H,36,37)
InChIKeyKJMAGMUOJXSJFJ-UHFFFAOYSA-N
MW511.71 g/mol
LogP7.81
Rot. Bonds9

About 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid

2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (PubChem CID 67065025) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
PubChem CID67065025
Molecular FormulaC34H41NO3
Molecular Weight511.71 g/mol
Exact Mass511.31
IUPAC Name2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid
SMILESCCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1
InChIInChI=1S/C34H41NO3/c1-5-34(6-2,28-12-11-27(24(3)20-28)16-19-33(38)17-8-7-9-18-33)29-13-14-30(25(4)21-29)31-15-10-26(23-35-31)22-32(36)37/h10-16,19-21,23,38H,5-9,17-18,22H2,1-4H3,(H,36,37)
InChIKeyKJMAGMUOJXSJFJ-UHFFFAOYSA-N
XLogP7.81
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid (CID 67065025) is 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cn2)c(C)c1.
What is the InChIKey of 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
The InChIKey is KJMAGMUOJXSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-5-34(6-2,28-12-11-27(24(3)20-28)16-19-33(38)17-8-7-9-18-33)29-13-14-30(25(4)21-29)31-15-10-26(23-35-31)22-32(36)37/h10-16,19-21,23,38H,5-9,17-18,22H2,1-4H3,(H,36,37).
What are the key properties of 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid?
2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid has a molecular weight of 511.71 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 67065025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).