ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate

C32H31BrN2O5 — CID 142088150

IUPACethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)COc1ccc(-c2nc(-c3ccc(/C=C/C(=O)OCC)cc3)[nH]c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H31BrN2O5/c1-3-5-20-39-29(37)21-40-27-17-13-24(14-18-27)31-30(23-11-15-26(33)16-12-23)34-32(35-31)25-9-6-22(7-10-25)8-19-28(36)38-4-2/h6-19H,3-5,20-21H2,1-2H3,(H,34,35)/b19-8+
InChIKeyQUGHMBNVSHCBLM-UFWORHAWSA-N
MW603.51 g/mol
LogP7.47
Rot. Bonds12

About ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (PubChem CID 142088150) has the molecular formula C32H31BrN2O5 and a molecular weight of 603.51 g/mol. Its IUPAC name is ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
PubChem CID142088150
Molecular FormulaC32H31BrN2O5
Molecular Weight603.51 g/mol
Exact Mass602.14
IUPAC Nameethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)COc1ccc(-c2nc(-c3ccc(/C=C/C(=O)OCC)cc3)[nH]c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H31BrN2O5/c1-3-5-20-39-29(37)21-40-27-17-13-24(14-18-27)31-30(23-11-15-26(33)16-12-23)34-32(35-31)25-9-6-22(7-10-25)8-19-28(36)38-4-2/h6-19H,3-5,20-21H2,1-2H3,(H,34,35)/b19-8+
InChIKeyQUGHMBNVSHCBLM-UFWORHAWSA-N
XLogP7.47
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid
CID 70249824
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 70249240
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
(E)-3-[4-[2-[4-[(E)-2-carboxyethenyl]phenyl]-4-[4-(dodecylcarbamoyl)phenyl]-1H-imidazol-5-yl]phenyl]prop-2-enoic acid
CID 70250573
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (CID 142088150) is ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is CCCCOC(=O)COc1ccc(-c2nc(-c3ccc(/C=C/C(=O)OCC)cc3)[nH]c2-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The InChIKey is QUGHMBNVSHCBLM-UFWORHAWSA-N. The full InChI is InChI=1S/C32H31BrN2O5/c1-3-5-20-39-29(37)21-40-27-17-13-24(14-18-27)31-30(23-11-15-26(33)16-12-23)34-32(35-31)25-9-6-22(7-10-25)8-19-28(36)38-4-2/h6-19H,3-5,20-21H2,1-2H3,(H,34,35)/b19-8+.
What are the key properties of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate has a molecular weight of 603.51 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 142088150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).