2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid

C21H20N4O4 — CID 22040023

IUPAC2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
SMILESCCOc1cc(-c2cnc(C)n2O)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H20N4O4/c1-3-29-18-9-15(19-12-23-13(2)25(19)28)8-16(10-18)20(21(26)27)24-17-6-4-14(11-22)5-7-17/h4-10,12,20,24,28H,3H2,1-2H3,(H,26,27)
InChIKeyRDHPFDWTFCMMOP-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.60
Rot. Bonds7

About 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid

2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid (PubChem CID 22040023) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
PubChem CID22040023
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
SMILESCCOc1cc(-c2cnc(C)n2O)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H20N4O4/c1-3-29-18-9-15(19-12-23-13(2)25(19)28)8-16(10-18)20(21(26)27)24-17-6-4-14(11-22)5-7-17/h4-10,12,20,24,28H,3H2,1-2H3,(H,26,27)
InChIKeyRDHPFDWTFCMMOP-UHFFFAOYSA-N
XLogP3.60
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid (CID 22040023) is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid is CCOc1cc(-c2cnc(C)n2O)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid?
The InChIKey is RDHPFDWTFCMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-29-18-9-15(19-12-23-13(2)25(19)28)8-16(10-18)20(21(26)27)24-17-6-4-14(11-22)5-7-17/h4-10,12,20,24,28H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid?
2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid is sourced from PubChem (CID 22040023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).