(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid

C21H23ClN4O2 — CID 10069487

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cnc[nH]2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-2-3-8-20-24-12-18(26(20)13-15-6-4-5-7-19(15)22)10-16(21(27)28)9-17-11-23-14-25-17/h4-7,10-12,14H,2-3,8-9,13H2,1H3,(H,23,25)(H,27,28)/b16-10+
InChIKeyGCTPRZLUGGFEBL-MHWRWJLKSA-N
MW398.89 g/mol
LogP4.36
Rot. Bonds9

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid (PubChem CID 10069487) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid
PubChem CID10069487
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cnc[nH]2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-2-3-8-20-24-12-18(26(20)13-15-6-4-5-7-19(15)22)10-16(21(27)28)9-17-11-23-14-25-17/h4-7,10-12,14H,2-3,8-9,13H2,1H3,(H,23,25)(H,27,28)/b16-10+
InChIKeyGCTPRZLUGGFEBL-MHWRWJLKSA-N
XLogP4.36
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.36
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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Related Compounds

(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-methylprop-2-enoic acid
CID 10336899
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hept-2-enoic acid
CID 10362083
3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-acrylic acid
CID 10426066
(Z)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-propenoic acid
CID 10471173
2-(4-Amino-benzyl)-3-[2-butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-acrylic acid
CID 15144944
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid
CID 10070112
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-2-ylmethyl)prop-2-enoic acid
CID 10319356
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid (CID 10069487) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cnc[nH]2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid?
The InChIKey is GCTPRZLUGGFEBL-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-2-3-8-20-24-12-18(26(20)13-15-6-4-5-7-19(15)22)10-16(21(27)28)9-17-11-23-14-25-17/h4-7,10-12,14H,2-3,8-9,13H2,1H3,(H,23,25)(H,27,28)/b16-10+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(1H-imidazol-5-ylmethyl)prop-2-enoic acid has a molecular weight of 398.89 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 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-(1H-imidazol-5-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 10069487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).