2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C35H43NO3S — CID 54318130

About 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 54318130) has the molecular formula C35H43NO3S and a molecular weight of 557.80 g/mol. Its IUPAC name is 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• PubChem CID: 54318130
• Molecular Formula: C35H43NO3S
• Molecular Weight: 557.80 g/mol
• Exact Mass: 557.30
• IUPAC Name: 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CCCCc1cccc(C=Cc2cccc(C(CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1
• InChI: InChI=1S/C35H43NO3S/c1-4-5-13-29-14-9-15-30(36-29)19-17-26-10-8-12-28(23-26)32(40-25-35(21-22-35)24-33(37)38)20-18-27-11-6-7-16-31(27)34(2,3)39/h6-12,14-17,19,23,32,39H,4-5,13,18,20-22,24-25H2,1-3H3,(H,37,38)
• InChIKey: SPRSDGHQROEUPI-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 54318130) is 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CCCCc1cccc(C=Cc2cccc(C(CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1.

What is the InChIKey of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

The InChIKey is SPRSDGHQROEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO3S/c1-4-5-13-29-14-9-15-30(36-29)19-17-26-10-8-12-28(23-26)32(40-25-35(21-22-35)24-33(37)38)20-18-27-11-6-7-16-31(27)34(2,3)39/h6-12,14-17,19,23,32,39H,4-5,13,18,20-22,24-25H2,1-3H3,(H,37,38).

What are the key properties of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?

2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 557.80 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 54318130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).