2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid

C18H21N3O4 — CID 71539031

IUPAC2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid
SMILESCOn1c(-c2ccc(OCCC(C)C)c(C#N)c2)nc(C)c1C(=O)O
InChIInChI=1S/C18H21N3O4/c1-11(2)7-8-25-15-6-5-13(9-14(15)10-19)17-20-12(3)16(18(22)23)21(17)24-4/h5-6,9,11H,7-8H2,1-4H3,(H,22,23)
InChIKeyKQHYRQUFRSUMQL-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.91
Rot. Bonds7

About 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid

2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539031) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539031
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid
SMILESCOn1c(-c2ccc(OCCC(C)C)c(C#N)c2)nc(C)c1C(=O)O
InChIInChI=1S/C18H21N3O4/c1-11(2)7-8-25-15-6-5-13(9-14(15)10-19)17-20-12(3)16(18(22)23)21(17)24-4/h5-6,9,11H,7-8H2,1-4H3,(H,22,23)
InChIKeyKQHYRQUFRSUMQL-UHFFFAOYSA-N
XLogP2.91
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid (CID 71539031) is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid is COn1c(-c2ccc(OCCC(C)C)c(C#N)c2)nc(C)c1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is KQHYRQUFRSUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11(2)7-8-25-15-6-5-13(9-14(15)10-19)17-20-12(3)16(18(22)23)21(17)24-4/h5-6,9,11H,7-8H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid?
2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-methoxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).