4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid

C21H16N2O2 — CID 21375479

IUPAC4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H16N2O2/c1-15-4-6-16(7-5-15)18(14-22)13-20-3-2-12-23(20)19-10-8-17(9-11-19)21(24)25/h2-13H,1H3,(H,24,25)/b18-13-
InChIKeySIIQVRJAXFXODV-AQTBWJFISA-N
MW328.37 g/mol
LogP4.55
Rot. Bonds4

About 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid (PubChem CID 21375479) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
PubChem CID21375479
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
SMILESCc1ccc(/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H16N2O2/c1-15-4-6-16(7-5-15)18(14-22)13-20-3-2-12-23(20)19-10-8-17(9-11-19)21(24)25/h2-13H,1H3,(H,24,25)/b18-13-
InChIKeySIIQVRJAXFXODV-AQTBWJFISA-N
XLogP4.55
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid (CID 21375479) is 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid is Cc1ccc(/C(C#N)=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is SIIQVRJAXFXODV-AQTBWJFISA-N. The full InChI is InChI=1S/C21H16N2O2/c1-15-4-6-16(7-5-15)18(14-22)13-20-3-2-12-23(20)19-10-8-17(9-11-19)21(24)25/h2-13H,1H3,(H,24,25)/b18-13-.
What are the key properties of 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 21375479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).