2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid

C23H28O4S — CID 155091731

About 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid (PubChem CID 155091731) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 155091731
• Molecular Formula: C23H28O4S
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.17
• IUPAC Name: 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid
• SMILES: C/C=C\c1sc(C(=O)CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C
• InChI: InChI=1S/C23H28O4S/c1-7-8-19-14(2)13-20(28-19)18(24)10-9-17-11-15(3)21(16(4)12-17)27-23(5,6)22(25)26/h7-8,11-13H,9-10H2,1-6H3,(H,25,26)/b8-7-
• InChIKey: OJILXRVKQLULEW-FPLPWBNLSA-N
• XLogP: 5.76
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid (CID 155091731) is 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid is C/C=C\c1sc(C(=O)CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1C.

What is the InChIKey of 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is OJILXRVKQLULEW-FPLPWBNLSA-N. The full InChI is InChI=1S/C23H28O4S/c1-7-8-19-14(2)13-20(28-19)18(24)10-9-17-11-15(3)21(16(4)12-17)27-23(5,6)22(25)26/h7-8,11-13H,9-10H2,1-6H3,(H,25,26)/b8-7-.

What are the key properties of 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid?

2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 400.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethyl-4-[3-[4-methyl-5-[(Z)-prop-1-enyl]thiophen-2-yl]-3-oxopropyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 155091731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).