(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate

C18H22NO3- — CID 58582764

IUPAC(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate
SMILESCc1ccc(C)n1CCOc1ccc(C[C@H](C)C(=O)[O-])cc1
InChIInChI=1S/C18H23NO3/c1-13(18(20)21)12-16-6-8-17(9-7-16)22-11-10-19-14(2)4-5-15(19)3/h4-9,13H,10-12H2,1-3H3,(H,20,21)/p-1/t13-/m0/s1
InChIKeyPYJIQRXOLZCXBB-ZDUSSCGKSA-M
MW300.38 g/mol
LogP2.11
Rot. Bonds7

About (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate

(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate (PubChem CID 58582764) has the molecular formula C18H22NO3- and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate
PubChem CID58582764
Molecular FormulaC18H22NO3-
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate
SMILESCc1ccc(C)n1CCOc1ccc(C[C@H](C)C(=O)[O-])cc1
InChIInChI=1S/C18H23NO3/c1-13(18(20)21)12-16-6-8-17(9-7-16)22-11-10-19-14(2)4-5-15(19)3/h4-9,13H,10-12H2,1-3H3,(H,20,21)/p-1/t13-/m0/s1
InChIKeyPYJIQRXOLZCXBB-ZDUSSCGKSA-M
XLogP2.11
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
CID 142716754
1-[2-(4-fluorophenoxy)ethyl]-2,5-dimethylpyrrole
CID 82082756
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
3-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22137704
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 144802895

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate?
The IUPAC name of (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate (CID 58582764) is (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate is Cc1ccc(C)n1CCOc1ccc(C[C@H](C)C(=O)[O-])cc1.
What is the InChIKey of (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate?
The InChIKey is PYJIQRXOLZCXBB-ZDUSSCGKSA-M. The full InChI is InChI=1S/C18H23NO3/c1-13(18(20)21)12-16-6-8-17(9-7-16)22-11-10-19-14(2)4-5-15(19)3/h4-9,13H,10-12H2,1-3H3,(H,20,21)/p-1/t13-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate?
(2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate has a molecular weight of 300.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 58582764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).