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

C24H22ClNO4 — CID 89359499

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

(2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (PubChem CID 89359499) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• PubChem CID: 89359499
• Molecular Formula: C24H22ClNO4
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.12
• IUPAC Name: (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
• SMILES: Cc1ccc(C(=O)c2c(Cl)ccn2C/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)cc1
• InChI: InChI=1S/C24H22ClNO4/c1-16-8-10-19(11-9-16)23(27)22-21(25)12-14-26(22)13-4-6-18-5-3-7-20(15-18)30-17(2)24(28)29/h3-12,14-15,17H,13H2,1-2H3,(H,28,29)/b6-4+/t17-/m0/s1
• InChIKey: NZPNVLPZLCRYBI-YXMMZVCTSA-N
• XLogP: 5.25
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid (CID 89359499) is (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is Cc1ccc(C(=O)c2c(Cl)ccn2C/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)cc1.

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

The InChIKey is NZPNVLPZLCRYBI-YXMMZVCTSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-16-8-10-19(11-9-16)23(27)22-21(25)12-14-26(22)13-4-6-18-5-3-7-20(15-18)30-17(2)24(28)29/h3-12,14-15,17H,13H2,1-2H3,(H,28,29)/b6-4+/t17-/m0/s1.

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

(2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 423.90 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(E)-3-[3-chloro-2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 89359499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).