2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H31FO3S — CID 123164418

About 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123164418) has the molecular formula C26H31FO3S and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123164418
• Molecular Formula: C26H31FO3S
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.20
• IUPAC Name: 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1sc(C2=CC=C=CC=C2)c(C2=CCC(C)(CF)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H31FO3S/c1-17-20(22(24(28)29)30-25(2,3)4)21(18-12-14-26(5,16-27)15-13-18)23(31-17)19-10-8-6-7-9-11-19/h6,8-12,22H,13-16H2,1-5H3,(H,28,29)
• InChIKey: CMHUAEZXPVQKSW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123164418) is 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(C2=CC=C=CC=C2)c(C2=CCC(C)(CF)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CMHUAEZXPVQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO3S/c1-17-20(22(24(28)29)30-25(2,3)4)21(18-12-14-26(5,16-27)15-13-18)23(31-17)19-10-8-6-7-9-11-19/h6,8-12,22H,13-16H2,1-5H3,(H,28,29).

What are the key properties of 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 442.60 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123164418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).