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

C25H25NO4 — CID 58696402

IUPAC(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC[C@@H](C)C(=O)O)c2)cc1
InChIInChI=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
InChIKeyDIEVQQDIKWFXAI-ZLHKHBAESA-N
MW403.48 g/mol
LogP4.84
Rot. Bonds9

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 CID58696402
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2cccn2C/C=C/c2cccc(OC[C@@H](C)C(=O)O)c2)cc1
InChIInChI=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
InChIKeyDIEVQQDIKWFXAI-ZLHKHBAESA-N
XLogP4.84
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).