tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate

C24H26N2O3 — CID 58740877

IUPACtert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate
SMILESCOc1ccccc1-c1cnc(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C24H26N2O3/c1-24(2,3)29-23(27)14-13-17-9-11-18(12-10-17)15-22-25-16-20(26-22)19-7-5-6-8-21(19)28-4/h5-14,16H,15H2,1-4H3,(H,25,26)/b14-13+
InChIKeyFMZCHYDUQWFMIL-BUHFOSPRSA-N
MW390.48 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate (PubChem CID 58740877) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate
PubChem CID58740877
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nametert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate
SMILESCOc1ccccc1-c1cnc(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C24H26N2O3/c1-24(2,3)29-23(27)14-13-17-9-11-18(12-10-17)15-22-25-16-20(26-22)19-7-5-6-8-21(19)28-4/h5-14,16H,15H2,1-4H3,(H,25,26)/b14-13+
InChIKeyFMZCHYDUQWFMIL-BUHFOSPRSA-N
XLogP5.03
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71279113
3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878905
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 60850115
(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
CID 159218702
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
CID 90777613
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
CID 75077156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate (CID 58740877) is tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate is COc1ccccc1-c1cnc(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)[nH]1.
What is the InChIKey of tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is FMZCHYDUQWFMIL-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-24(2,3)29-23(27)14-13-17-9-11-18(12-10-17)15-22-25-16-20(26-22)19-7-5-6-8-21(19)28-4/h5-14,16H,15H2,1-4H3,(H,25,26)/b14-13+.
What are the key properties of tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58740877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).