(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

C17H16N2O3 — CID 2421074

IUPAC(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1
InChIInChI=1S/C17H16N2O3/c1-11-8-13(9-14(10-18)17(20)21)12(2)19(11)15-4-6-16(22-3)7-5-15/h4-9H,1-3H3,(H,20,21)/b14-9+
InChIKeyJIVABGGYCQYCOU-NTEUORMPSA-N
MW296.33 g/mol
LogP3.09
Rot. Bonds4

About (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 2421074) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID2421074
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1
InChIInChI=1S/C17H16N2O3/c1-11-8-13(9-14(10-18)17(20)21)12(2)19(11)15-4-6-16(22-3)7-5-15/h4-9H,1-3H3,(H,20,21)/b14-9+
InChIKeyJIVABGGYCQYCOU-NTEUORMPSA-N
XLogP3.09
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 2421074) is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is JIVABGGYCQYCOU-NTEUORMPSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-8-13(9-14(10-18)17(20)21)12(2)19(11)15-4-6-16(22-3)7-5-15/h4-9H,1-3H3,(H,20,21)/b14-9+.
What are the key properties of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 296.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2421074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).