2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H28O4S — CID 118875732

About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118875732) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118875732
• Molecular Formula: C23H28O4S
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.17
• IUPAC Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C/C=C/c1sc(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C23H28O4S/c1-6-8-18-20(16-10-11-17-15(13-16)9-7-12-26-17)19(14(2)28-18)21(22(24)25)27-23(3,4)5/h6,8,10-11,13,21H,7,9,12H2,1-5H3,(H,24,25)/b8-6+
• InChIKey: REXVLRXBFNLLIO-SOFGYWHQSA-N
• XLogP: 6.02
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118875732) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C/C=C/c1sc(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is REXVLRXBFNLLIO-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H28O4S/c1-6-8-18-20(16-10-11-17-15(13-16)9-7-12-26-17)19(14(2)28-18)21(22(24)25)27-23(3,4)5/h6,8,10-11,13,21H,7,9,12H2,1-5H3,(H,24,25)/b8-6+.

What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 400.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118875732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).