(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid

C22H22FNO3 — CID 10090379

IUPAC(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccc(C)n1[C@@H](Cc1ccc(OCc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C22H22FNO3/c1-15-7-8-16(2)24(15)21(22(25)26)13-17-9-11-19(12-10-17)27-14-18-5-3-4-6-20(18)23/h3-12,21H,13-14H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeySIAWVFNXECNOFD-NRFANRHFSA-N
MW367.42 g/mol
LogP4.69
Rot. Bonds7

About (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid

(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 10090379) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID10090379
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccc(C)n1[C@@H](Cc1ccc(OCc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C22H22FNO3/c1-15-7-8-16(2)24(15)21(22(25)26)13-17-9-11-19(12-10-17)27-14-18-5-3-4-6-20(18)23/h3-12,21H,13-14H2,1-2H3,(H,25,26)/t21-/m0/s1
InChIKeySIAWVFNXECNOFD-NRFANRHFSA-N
XLogP4.69
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid (CID 10090379) is (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid is Cc1ccc(C)n1[C@@H](Cc1ccc(OCc2ccccc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is SIAWVFNXECNOFD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-15-7-8-16(2)24(15)21(22(25)26)13-17-9-11-19(12-10-17)27-14-18-5-3-4-6-20(18)23/h3-12,21H,13-14H2,1-2H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid?
(2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 367.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethylpyrrol-1-yl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10090379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).