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

C18H18N2O3 — CID 2421134

IUPAC(E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1
InChIInChI=1S/C18H18N2O3/c1-4-23-17-7-5-16(6-8-17)20-12(2)9-14(13(20)3)10-15(11-19)18(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b15-10+
InChIKeyGHLHRFMRFPOJLT-XNTDXEJSSA-N
MW310.35 g/mol
LogP3.48
Rot. Bonds5

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

(E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 2421134) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
PubChem CID2421134
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1
InChIInChI=1S/C18H18N2O3/c1-4-23-17-7-5-16(6-8-17)20-12(2)9-14(13(20)3)10-15(11-19)18(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b15-10+
InChIKeyGHLHRFMRFPOJLT-XNTDXEJSSA-N
XLogP3.48
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.48
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-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid (CID 2421134) is (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is GHLHRFMRFPOJLT-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-23-17-7-5-16(6-8-17)20-12(2)9-14(13(20)3)10-15(11-19)18(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b15-10+.
What are the key properties of (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.48, 5 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-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 2421134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).