4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid

C22H28N2O4 — CID 14952957

IUPAC4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCC/C(=C\c1cnc(CCCC)n1Cc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C22H28N2O4/c1-3-5-7-18(22(27)28)13-19-14-23-20(8-6-4-2)24(19)15-16-9-11-17(12-10-16)21(25)26/h9-14H,3-8,15H2,1-2H3,(H,25,26)(H,27,28)/b18-13+
InChIKeyMARKCDNHDLIMBS-QGOAFFKASA-N
MW384.48 g/mol
LogP4.63
Rot. Bonds11

About 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952957) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952957
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCC/C(=C\c1cnc(CCCC)n1Cc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C22H28N2O4/c1-3-5-7-18(22(27)28)13-19-14-23-20(8-6-4-2)24(19)15-16-9-11-17(12-10-16)21(25)26/h9-14H,3-8,15H2,1-2H3,(H,25,26)(H,27,28)/b18-13+
InChIKeyMARKCDNHDLIMBS-QGOAFFKASA-N
XLogP4.63
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 14952957) is 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCC/C(=C\c1cnc(CCCC)n1Cc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is MARKCDNHDLIMBS-QGOAFFKASA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-5-7-18(22(27)28)13-19-14-23-20(8-6-4-2)24(19)15-16-9-11-17(12-10-16)21(25)26/h9-14H,3-8,15H2,1-2H3,(H,25,26)(H,27,28)/b18-13+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 384.48 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-2-carboxyhex-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).