[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C21H19ClF2O6 — CID 16619414

IUPAC[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2OC(F)F)cc(Cl)c1OC
InChIInChI=1S/C21H19ClF2O6/c1-12-4-6-17(30-21(23)24)14(8-12)16(25)11-29-19(26)7-5-13-9-15(22)20(28-3)18(10-13)27-2/h4-10,21H,11H2,1-3H3/b7-5+
InChIKeyKNSIWKCNTBQDIT-FNORWQNLSA-N
MW440.83 g/mol
LogP4.71
Rot. Bonds9

About [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 16619414) has the molecular formula C21H19ClF2O6 and a molecular weight of 440.83 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID16619414
Molecular FormulaC21H19ClF2O6
Molecular Weight440.83 g/mol
Exact Mass440.08
IUPAC Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2OC(F)F)cc(Cl)c1OC
InChIInChI=1S/C21H19ClF2O6/c1-12-4-6-17(30-21(23)24)14(8-12)16(25)11-29-19(26)7-5-13-9-15(22)20(28-3)18(10-13)27-2/h4-10,21H,11H2,1-3H3/b7-5+
InChIKeyKNSIWKCNTBQDIT-FNORWQNLSA-N
XLogP4.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 54.71
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
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16619601
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848063
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 16619414) is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2OC(F)F)cc(Cl)c1OC.
What is the InChIKey of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KNSIWKCNTBQDIT-FNORWQNLSA-N. The full InChI is InChI=1S/C21H19ClF2O6/c1-12-4-6-17(30-21(23)24)14(8-12)16(25)11-29-19(26)7-5-13-9-15(22)20(28-3)18(10-13)27-2/h4-10,21H,11H2,1-3H3/b7-5+.
What are the key properties of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 440.83 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16619414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).