ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate

C23H22F2N2O4 — CID 60583250

IUPACethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(OC(F)F)c1)c1nccn1Cc1ccccc1
InChIInChI=1S/C23H22F2N2O4/c1-3-30-22(28)18(13-17-9-10-19(29-2)20(14-17)31-23(24)25)21-26-11-12-27(21)15-16-7-5-4-6-8-16/h4-14,23H,3,15H2,1-2H3/b18-13+
InChIKeyUGNXEOLRHKQBKQ-QGOAFFKASA-N
MW428.44 g/mol
LogP4.65
Rot. Bonds9

About ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate

ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate (PubChem CID 60583250) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate
PubChem CID60583250
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Nameethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(OC(F)F)c1)c1nccn1Cc1ccccc1
InChIInChI=1S/C23H22F2N2O4/c1-3-30-22(28)18(13-17-9-10-19(29-2)20(14-17)31-23(24)25)21-26-11-12-27(21)15-16-7-5-4-6-8-16/h4-14,23H,3,15H2,1-2H3/b18-13+
InChIKeyUGNXEOLRHKQBKQ-QGOAFFKASA-N
XLogP4.65
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-benzylimidazol-2-yl)-3-(4-propoxyphenyl)prop-2-enoate
CID 76870186
ethyl (E)-3-(3-ethoxy-4-methoxyphenyl)-2-(1-methylimidazol-2-yl)prop-2-enoate
CID 47073021
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
CID 79322998
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
(E)-2-cyano-3-[3-(difluoromethoxy)-4-methoxyphenyl]-N-phenylprop-2-enamide
CID 43011974
ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
CID 47393875
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2344559
methyl 4-[(E)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
CID 51093301
methyl 4-[(Z)-3-ethoxy-2-(1-methylimidazol-2-yl)-3-oxoprop-1-enyl]benzoate
CID 95172253
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoate
CID 54463254
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate (CID 60583250) is ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)c(OC(F)F)c1)c1nccn1Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate?
The InChIKey is UGNXEOLRHKQBKQ-QGOAFFKASA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-3-30-22(28)18(13-17-9-10-19(29-2)20(14-17)31-23(24)25)21-26-11-12-27(21)15-16-7-5-4-6-8-16/h4-14,23H,3,15H2,1-2H3/b18-13+.
What are the key properties of ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate?
ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate has a molecular weight of 428.44 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1-benzylimidazol-2-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 60583250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).