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

C26H33NO5 — CID 126723386

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

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126723386) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126723386
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCC(CC)(N=O)c1cccc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C26H33NO5/c1-6-26(7-2,27-30)20-12-8-11-19(23(24(28)29)32-25(3,4)5)22(20)18-13-14-21-17(16-18)10-9-15-31-21/h8,11-14,16,23H,6-7,9-10,15H2,1-5H3,(H,28,29)
• InChIKey: YEEKSRURBSILAH-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	6.40
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-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126723386) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)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-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCC(CC)(N=O)c1cccc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is YEEKSRURBSILAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-6-26(7-2,27-30)20-12-8-11-19(23(24(28)29)32-25(3,4)5)22(20)18-13-14-21-17(16-18)10-9-15-31-21/h8,11-14,16,23H,6-7,9-10,15H2,1-5H3,(H,28,29).

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

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 439.55 g/mol, XLogP of 6.40, 8 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-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126723386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).