2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H27F3O6 — CID 118403926

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118403926) has the molecular formula C29H27F3O6 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118403926
• Molecular Formula: C29H27F3O6
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(C)(C)OC(C(=O)O)c1c(C(F)(F)F)ccc(-c2ccc(OC=O)cc2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C29H27F3O6/c1-28(2,3)38-26(27(34)35)25-22(29(30,31)32)12-11-21(17-6-9-20(10-7-17)37-16-33)24(25)19-8-13-23-18(15-19)5-4-14-36-23/h6-13,15-16,26H,4-5,14H2,1-3H3,(H,34,35)
• InChIKey: AVXAHVDNIRFNOP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118403926) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)c1c(C(F)(F)F)ccc(-c2ccc(OC=O)cc2)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AVXAHVDNIRFNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O6/c1-28(2,3)38-26(27(34)35)25-22(29(30,31)32)12-11-21(17-6-9-20(10-7-17)37-16-33)24(25)19-8-13-23-18(15-19)5-4-14-36-23/h6-13,15-16,26H,4-5,14H2,1-3H3,(H,34,35).

What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 528.52 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118403926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).