[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

C21H20F2O6 — CID 7892629

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)c2ccccc2OC)ccc1OC(F)F
InChIInChI=1S/C21H20F2O6/c1-3-27-19-12-14(8-10-18(19)29-21(22)23)9-11-20(25)28-13-16(24)15-6-4-5-7-17(15)26-2/h4-12,21H,3,13H2,1-2H3/b11-9+
InChIKeyDJLVXCNESXSISC-PKNBQFBNSA-N
MW406.38 g/mol
LogP4.13
Rot. Bonds10

About [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate

[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (PubChem CID 7892629) has the molecular formula C21H20F2O6 and a molecular weight of 406.38 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
PubChem CID7892629
Molecular FormulaC21H20F2O6
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)c2ccccc2OC)ccc1OC(F)F
InChIInChI=1S/C21H20F2O6/c1-3-27-19-12-14(8-10-18(19)29-21(22)23)9-11-20(25)28-13-16(24)15-6-4-5-7-17(15)26-2/h4-12,21H,3,13H2,1-2H3/b11-9+
InChIKeyDJLVXCNESXSISC-PKNBQFBNSA-N
XLogP4.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.13
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

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 16619516
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726891
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 30782197
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971654

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate (CID 7892629) is [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)c2ccccc2OC)ccc1OC(F)F.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is DJLVXCNESXSISC-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H20F2O6/c1-3-27-19-12-14(8-10-18(19)29-21(22)23)9-11-20(25)28-13-16(24)15-6-4-5-7-17(15)26-2/h4-12,21H,3,13H2,1-2H3/b11-9+.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate?
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 406.38 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7892629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).