(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid

C21H27ClN2O2 — CID 10362083

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1cnc(CCCC)n1Cc1ccccc1Cl
InChIInChI=1S/C21H27ClN2O2/c1-3-5-9-16(13-21(25)26)19-14-23-20(12-6-4-2)24(19)15-17-10-7-8-11-18(17)22/h7-8,10-11,13-14H,3-6,9,12,15H2,1-2H3,(H,25,26)/b16-13+
InChIKeyTUFRKPPQSBAJRD-DTQAZKPQSA-N
MW374.91 g/mol
LogP5.59
Rot. Bonds10

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid (PubChem CID 10362083) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid
PubChem CID10362083
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1cnc(CCCC)n1Cc1ccccc1Cl
InChIInChI=1S/C21H27ClN2O2/c1-3-5-9-16(13-21(25)26)19-14-23-20(12-6-4-2)24(19)15-17-10-7-8-11-18(17)22/h7-8,10-11,13-14H,3-6,9,12,15H2,1-2H3,(H,25,26)/b16-13+
InChIKeyTUFRKPPQSBAJRD-DTQAZKPQSA-N
XLogP5.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.59
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 (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid (CID 10362083) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid is CCCC/C(=C\C(=O)O)c1cnc(CCCC)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid?
The InChIKey is TUFRKPPQSBAJRD-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-3-5-9-16(13-21(25)26)19-14-23-20(12-6-4-2)24(19)15-17-10-7-8-11-18(17)22/h7-8,10-11,13-14H,3-6,9,12,15H2,1-2H3,(H,25,26)/b16-13+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid has a molecular weight of 374.91 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid is sourced from PubChem (CID 10362083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).