[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate

C26H31ClN2O4 — CID 54308680

IUPAC[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate
SMILESCCCCc1ncc(C=C(COC(=O)OCC)Cc2ccc(C)o2)n1Cc1ccccc1Cl
InChIInChI=1S/C26H31ClN2O4/c1-4-6-11-25-28-16-22(29(25)17-21-9-7-8-10-24(21)27)14-20(18-32-26(30)31-5-2)15-23-13-12-19(3)33-23/h7-10,12-14,16H,4-6,11,15,17-18H2,1-3H3
InChIKeySJIJPRHPJYKRCE-UHFFFAOYSA-N
MW471.00 g/mol
LogP6.63
Rot. Bonds11

About [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate

[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate (PubChem CID 54308680) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate
PubChem CID54308680
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate
SMILESCCCCc1ncc(C=C(COC(=O)OCC)Cc2ccc(C)o2)n1Cc1ccccc1Cl
InChIInChI=1S/C26H31ClN2O4/c1-4-6-11-25-28-16-22(29(25)17-21-9-7-8-10-24(21)27)14-20(18-32-26(30)31-5-2)15-23-13-12-19(3)33-23/h7-10,12-14,16H,4-6,11,15,17-18H2,1-3H3
InChIKeySJIJPRHPJYKRCE-UHFFFAOYSA-N
XLogP6.63
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate?
The IUPAC name of [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate (CID 54308680) is [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate.
What is the SMILES notation for [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate?
The canonical SMILES for [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate is CCCCc1ncc(C=C(COC(=O)OCC)Cc2ccc(C)o2)n1Cc1ccccc1Cl.
What is the InChIKey of [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate?
The InChIKey is SJIJPRHPJYKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-4-6-11-25-28-16-22(29(25)17-21-9-7-8-10-24(21)27)14-20(18-32-26(30)31-5-2)15-23-13-12-19(3)33-23/h7-10,12-14,16H,4-6,11,15,17-18H2,1-3H3.
What are the key properties of [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate?
[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate has a molecular weight of 471.00 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate is sourced from PubChem (CID 54308680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).