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

C23H24ClN3O2 — CID 10070112

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccnc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O2/c1-2-3-10-22-26-15-20(27(22)16-18-8-4-5-9-21(18)24)13-19(23(28)29)12-17-7-6-11-25-14-17/h4-9,11,13-15H,2-3,10,12,16H2,1H3,(H,28,29)/b19-13+
InChIKeyJDBIJSAJVDISJU-CPNJWEJPSA-N
MW409.92 g/mol
LogP5.03
Rot. Bonds9

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid (PubChem CID 10070112) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid
PubChem CID10070112
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccnc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O2/c1-2-3-10-22-26-15-20(27(22)16-18-8-4-5-9-21(18)24)13-19(23(28)29)12-17-7-6-11-25-14-17/h4-9,11,13-15H,2-3,10,12,16H2,1H3,(H,28,29)/b19-13+
InChIKeyJDBIJSAJVDISJU-CPNJWEJPSA-N
XLogP5.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
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 (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid (CID 10070112) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccnc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid?
The InChIKey is JDBIJSAJVDISJU-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-3-10-22-26-15-20(27(22)16-18-8-4-5-9-21(18)24)13-19(23(28)29)12-17-7-6-11-25-14-17/h4-9,11,13-15H,2-3,10,12,16H2,1H3,(H,28,29)/b19-13+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid has a molecular weight of 409.92 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 10070112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).