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

C29H28F3NO5 — CID 144603748

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

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144603748) has the molecular formula C29H28F3NO5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-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-[3-(nitrosomethyl)phenyl]-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 144603748
• Molecular Formula: C29H28F3NO5
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.19
• IUPAC Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-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(-c2cccc(CN=O)c2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C29H28F3NO5/c1-28(2,3)38-26(27(34)35)25-22(29(30,31)32)11-10-21(18-7-4-6-17(14-18)16-33-36)24(25)20-9-12-23-19(15-20)8-5-13-37-23/h4,6-7,9-12,14-15,26H,5,8,13,16H2,1-3H3,(H,34,35)
• InChIKey: PDKABRYQLBVQAM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 85.19 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	527.54
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-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-[3-(nitrosomethyl)phenyl]-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144603748) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-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-[3-(nitrosomethyl)phenyl]-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-[3-(nitrosomethyl)phenyl]-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(-c2cccc(CN=O)c2)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is PDKABRYQLBVQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO5/c1-28(2,3)38-26(27(34)35)25-22(29(30,31)32)11-10-21(18-7-4-6-17(14-18)16-33-36)24(25)20-9-12-23-19(15-20)8-5-13-37-23/h4,6-7,9-12,14-15,26H,5,8,13,16H2,1-3H3,(H,34,35).

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

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 527.54 g/mol, XLogP of 7.57, 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-[3-(nitrosomethyl)phenyl]-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144603748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).