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

C17H19ClN2O2 — CID 10426066

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C/C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-2-3-8-16-19-11-14(9-10-17(21)22)20(16)12-13-6-4-5-7-15(13)18/h4-7,9-11H,2-3,8,12H2,1H3,(H,21,22)/b10-9+
InChIKeyZPZMTKGHXOCPKR-MDZDMXLPSA-N
MW318.80 g/mol
LogP4.03
Rot. Bonds7

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 10426066) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID10426066
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C/C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-2-3-8-16-19-11-14(9-10-17(21)22)20(16)12-13-6-4-5-7-15(13)18/h4-7,9-11H,2-3,8,12H2,1H3,(H,21,22)/b10-9+
InChIKeyZPZMTKGHXOCPKR-MDZDMXLPSA-N
XLogP4.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.03
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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Related Compounds

Midazolam Maleate
CID 5384200
(E)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-(4-pyridyl)methyl-2-propenoic acid
CID 9844411
(E)-3-[2-n-Butyl-1{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-3-methyl-2-propenoic Acid
CID 9974054
2-Benzyl-3-[2-butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-acrylic acid
CID 9978845
(E)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-benzyl-2-butenoic acid
CID 10002389
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid
CID 10069487
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methylprop-2-enoic acid
CID 10336899
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid
CID 10362083
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-4-phenylbut-2-enoic acid
CID 10409214
(Z)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-propenoic acid
CID 10471173
(E)-3-[2-n-Butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-phenyl-2-propenoic Acid
CID 10475763
3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2-(4-nitro-benzyl)-acrylic acid
CID 15144940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 10426066) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(/C=C/C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is ZPZMTKGHXOCPKR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-2-3-8-16-19-11-14(9-10-17(21)22)20(16)12-13-6-4-5-7-15(13)18/h4-7,9-11H,2-3,8,12H2,1H3,(H,21,22)/b10-9+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 318.80 g/mol, XLogP of 4.03, 7 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]prop-2-enoic acid is sourced from PubChem (CID 10426066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).