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

C26H30N2O4 — CID 67849143

IUPAC(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1cccc(OC)c1
InChIInChI=1S/C26H30N2O4/c1-4-5-9-25-27-17-22(28(25)18-20-7-6-8-24(15-20)32-3)16-21(26(29)30)14-19-10-12-23(31-2)13-11-19/h6-8,10-13,15-17H,4-5,9,14,18H2,1-3H3,(H,29,30)/b21-16+
InChIKeyWHHIDQSLONGKIQ-LTGZKZEYSA-N
MW434.54 g/mol
LogP5.00
Rot. Bonds11

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

(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 67849143) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
PubChem CID67849143
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1cccc(OC)c1
InChIInChI=1S/C26H30N2O4/c1-4-5-9-25-27-17-22(28(25)18-20-7-6-8-24(15-20)32-3)16-21(26(29)30)14-19-10-12-23(31-2)13-11-19/h6-8,10-13,15-17H,4-5,9,14,18H2,1-3H3,(H,29,30)/b21-16+
InChIKeyWHHIDQSLONGKIQ-LTGZKZEYSA-N
XLogP5.00
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849210
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
CID 54018913
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 76688383
5-[(E)-1-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833531
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid
CID 67849408
(E)-3-[2-butyl-3-(4-methoxy-2-methoxycarbonylphenyl)imidazol-4-yl]-2-(1H-indol-6-ylmethyl)prop-2-enoic acid
CID 21357743
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid (CID 67849143) is (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(OC)cc2)C(=O)O)n1Cc1cccc(OC)c1.
What is the InChIKey of (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is WHHIDQSLONGKIQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-5-9-25-27-17-22(28(25)18-20-7-6-8-24(15-20)32-3)16-21(26(29)30)14-19-10-12-23(31-2)13-11-19/h6-8,10-13,15-17H,4-5,9,14,18H2,1-3H3,(H,29,30)/b21-16+.
What are the key properties of (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 67849143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).