dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate

C21H26N2O5 — CID 66648818

IUPACdimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
SMILESCOC(=O)/C(Cc1ccc(OCCn2ccnc2)cc1)=C(\C(=O)OC)C(C)C
InChIInChI=1S/C21H26N2O5/c1-15(2)19(21(25)27-4)18(20(24)26-3)13-16-5-7-17(8-6-16)28-12-11-23-10-9-22-14-23/h5-10,14-15H,11-13H2,1-4H3/b19-18-
InChIKeyJJOZAZJRAOADHA-HNENSFHCSA-N
MW386.45 g/mol
LogP2.80
Rot. Bonds9

About dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate

dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate (PubChem CID 66648818) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
PubChem CID66648818
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namedimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
SMILESCOC(=O)/C(Cc1ccc(OCCn2ccnc2)cc1)=C(\C(=O)OC)C(C)C
InChIInChI=1S/C21H26N2O5/c1-15(2)19(21(25)27-4)18(20(24)26-3)13-16-5-7-17(8-6-16)28-12-11-23-10-9-22-14-23/h5-10,14-15H,11-13H2,1-4H3/b19-18-
InChIKeyJJOZAZJRAOADHA-HNENSFHCSA-N
XLogP2.80
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
1-[4-(2-imidazol-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60880613
1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylethanone
CID 18518429
ethane;1-[2-(4-ethylphenoxy)ethyl]imidazole;propane
CID 164877712
2-[4-(2-imidazol-1-ylethoxy)phenyl]ethanamine
CID 43253780
propyl 4-(2-imidazol-1-ylethoxy)benzoate
CID 173412849
N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70734246
1-[4-(6-imidazol-1-ylhexoxy)phenyl]ethanol
CID 18921919
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
2-fluoro-4-(2-imidazol-1-ylethoxy)benzoic acid
CID 104651233

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate (CID 66648818) is dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate is COC(=O)/C(Cc1ccc(OCCn2ccnc2)cc1)=C(\C(=O)OC)C(C)C.
What is the InChIKey of dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
The InChIKey is JJOZAZJRAOADHA-HNENSFHCSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-15(2)19(21(25)27-4)18(20(24)26-3)13-16-5-7-17(8-6-16)28-12-11-23-10-9-22-14-23/h5-10,14-15H,11-13H2,1-4H3/b19-18-.
What are the key properties of dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate?
dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate has a molecular weight of 386.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 66648818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).