(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

C25H25NO4 — CID 58696402

About (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid

(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 58696402) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• PubChem CID: 58696402
• Molecular Formula: C25H25NO4
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.18
• IUPAC Name: (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• SMILES: Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC[C@@H](C)C(=O)O)c2)cc1
• InChI: InChI=1S/C25H25NO4/c1-18-10-12-21(13-11-18)24(27)23-9-5-15-26(23)14-4-7-20-6-3-8-22(16-20)30-17-19(2)25(28)29/h3-13,15-16,19H,14,17H2,1-2H3,(H,28,29)/b7-4+/t19-/m1/s1
• InChIKey: DIEVQQDIKWFXAI-ZLHKHBAESA-N
• XLogP: 4.84
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (CID 58696402) is (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is Cc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC[C@@H](C)C(=O)O)c2)cc1.

What is the InChIKey of (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

The InChIKey is DIEVQQDIKWFXAI-ZLHKHBAESA-N. The full InChI is InChI=1S/C25H25NO4/c1-18-10-12-21(13-11-18)24(27)23-9-5-15-26(23)14-4-7-20-6-3-8-22(16-20)30-17-19(2)25(28)29/h3-13,15-16,19H,14,17H2,1-2H3,(H,28,29)/b7-4+/t19-/m1/s1.

What are the key properties of (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid?

(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 58696402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).