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

C27H29NO4 — CID 89359472

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

(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid (PubChem CID 89359472) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
• PubChem CID: 89359472
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid
• SMILES: Cc1ccc(C(=O)c2cc(C)cn2C/C=C/c2cccc(O[C@H](C(=O)O)C(C)C)c2)cc1
• InChI: InChI=1S/C27H29NO4/c1-18(2)26(27(30)31)32-23-9-5-7-21(16-23)8-6-14-28-17-20(4)15-24(28)25(29)22-12-10-19(3)11-13-22/h5-13,15-18,26H,14H2,1-4H3,(H,30,31)/b8-6+/t26-/m0/s1
• InChIKey: UZXMMXNWPVCOPH-AQBQYSGMSA-N
• XLogP: 5.54
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid (CID 89359472) is (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid.

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

The canonical SMILES for (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid is Cc1ccc(C(=O)c2cc(C)cn2C/C=C/c2cccc(O[C@H](C(=O)O)C(C)C)c2)cc1.

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

The InChIKey is UZXMMXNWPVCOPH-AQBQYSGMSA-N. The full InChI is InChI=1S/C27H29NO4/c1-18(2)26(27(30)31)32-23-9-5-7-21(16-23)8-6-14-28-17-20(4)15-24(28)25(29)22-12-10-19(3)11-13-22/h5-13,15-18,26H,14H2,1-4H3,(H,30,31)/b8-6+/t26-/m0/s1.

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

(2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid has a molecular weight of 431.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[3-[(E)-3-[4-methyl-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 89359472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).