[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate

C25H34N2O4 — CID 166075366

IUPAC[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate
SMILESC/C=C(\C)CC(COC(C)=O)C(CC)C(=O)OCc1cccc(Cc2cnc[nH]2)c1C
InChIInChI=1S/C25H34N2O4/c1-6-17(3)11-22(15-30-19(5)28)24(7-2)25(29)31-14-21-10-8-9-20(18(21)4)12-23-13-26-16-27-23/h6,8-10,13,16,22,24H,7,11-12,14-15H2,1-5H3,(H,26,27)/b17-6+
InChIKeyALDVMBLINXZANA-UBKPWBPPSA-N
MW426.56 g/mol
LogP4.91
Rot. Bonds11

About [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate

[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate (PubChem CID 166075366) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate.

Molecular Properties

Compound Name[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate
PubChem CID166075366
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate
SMILESC/C=C(\C)CC(COC(C)=O)C(CC)C(=O)OCc1cccc(Cc2cnc[nH]2)c1C
InChIInChI=1S/C25H34N2O4/c1-6-17(3)11-22(15-30-19(5)28)24(7-2)25(29)31-14-21-10-8-9-20(18(21)4)12-23-13-26-16-27-23/h6,8-10,13,16,22,24H,7,11-12,14-15H2,1-5H3,(H,26,27)/b17-6+
InChIKeyALDVMBLINXZANA-UBKPWBPPSA-N
XLogP4.91
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dimethylphenyl)methyl]-(213C,1,3-15N2)1H-imidazole;hydrochloride
CID 71315842
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CID 170650389
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
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[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
N-[[4-(1H-imidazol-5-ylmethyl)phenyl]methyl]-N-methyl-2-phenylacetamide
CID 23368261
[4-(1H-imidazol-5-ylmethyl)phenyl]methyl N-phenylcarbamate
CID 23368213
N-(2,6-diethylphenyl)-2-(1H-imidazol-5-yl)acetamide
CID 110684155
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
acetic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;thiophene
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Frequently Asked Questions

What is the IUPAC name of [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate?
The IUPAC name of [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate (CID 166075366) is [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate.
What is the SMILES notation for [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate?
The canonical SMILES for [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate is C/C=C(\C)CC(COC(C)=O)C(CC)C(=O)OCc1cccc(Cc2cnc[nH]2)c1C.
What is the InChIKey of [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate?
The InChIKey is ALDVMBLINXZANA-UBKPWBPPSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-6-17(3)11-22(15-30-19(5)28)24(7-2)25(29)31-14-21-10-8-9-20(18(21)4)12-23-13-26-16-27-23/h6,8-10,13,16,22,24H,7,11-12,14-15H2,1-5H3,(H,26,27)/b17-6+.
What are the key properties of [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate?
[3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate has a molecular weight of 426.56 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-imidazol-5-ylmethyl)-2-methylphenyl]methyl (E)-3-(acetyloxymethyl)-2-ethyl-5-methylhept-5-enoate is sourced from PubChem (CID 166075366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).