2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid

C29H30N2O2 — CID 66860856

IUPAC2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid
SMILESCCCCc1nc(-c2cccc3ccccc23)c(C=C(CC)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c1-3-5-18-27-30-28(25-17-11-15-23-14-9-10-16-24(23)25)26(19-22(4-2)29(32)33)31(27)20-21-12-7-6-8-13-21/h6-17,19H,3-5,18,20H2,1-2H3,(H,32,33)
InChIKeySUSRUKRLMRRLMB-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.97
Rot. Bonds9

About 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid

2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid (PubChem CID 66860856) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid
PubChem CID66860856
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid
SMILESCCCCc1nc(-c2cccc3ccccc23)c(C=C(CC)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C29H30N2O2/c1-3-5-18-27-30-28(25-17-11-15-23-14-9-10-16-24(23)25)26(19-22(4-2)29(32)33)31(27)20-21-12-7-6-8-13-21/h6-17,19H,3-5,18,20H2,1-2H3,(H,32,33)
InChIKeySUSRUKRLMRRLMB-UHFFFAOYSA-N
XLogP6.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid?
The IUPAC name of 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid (CID 66860856) is 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid?
The canonical SMILES for 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid is CCCCc1nc(-c2cccc3ccccc23)c(C=C(CC)C(=O)O)n1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid?
The InChIKey is SUSRUKRLMRRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-3-5-18-27-30-28(25-17-11-15-23-14-9-10-16-24(23)25)26(19-22(4-2)29(32)33)31(27)20-21-12-7-6-8-13-21/h6-17,19H,3-5,18,20H2,1-2H3,(H,32,33).
What are the key properties of 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid?
2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid has a molecular weight of 438.57 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-butyl-5-naphthalen-1-ylimidazol-4-yl)methylidene]butanoic acid is sourced from PubChem (CID 66860856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).