2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate

C20H17F2O6- — CID 9447772

IUPAC2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate
SMILESCCOc1cccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)c1OC(F)F
InChIInChI=1S/C20H18F2O6/c1-2-26-17-5-3-4-14(19(17)28-20(21)22)8-11-16(23)13-6-9-15(10-7-13)27-12-18(24)25/h3-11,20H,2,12H2,1H3,(H,24,25)/p-1/b11-8+
InChIKeyKMSKXCLFKOFURZ-DHZHZOJOSA-M
MW391.35 g/mol
LogP2.71
Rot. Bonds10

About 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate

2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate (PubChem CID 9447772) has the molecular formula C20H17F2O6- and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate
PubChem CID9447772
Molecular FormulaC20H17F2O6-
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate
SMILESCCOc1cccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)c1OC(F)F
InChIInChI=1S/C20H18F2O6/c1-2-26-17-5-3-4-14(19(17)28-20(21)22)8-11-16(23)13-6-9-15(10-7-13)27-12-18(24)25/h3-11,20H,2,12H2,1H3,(H,24,25)/p-1/b11-8+
InChIKeyKMSKXCLFKOFURZ-DHZHZOJOSA-M
XLogP2.71
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.71
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-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827264
2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]phenoxy]-N-methylacetamide
CID 8830404
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 9215041
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555434
N,N-diethyl-2-[4-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 6216700
1-[(Z)-2-bromoethenyl]-2-(difluoromethoxy)-3-ethoxybenzene
CID 165468768
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19541061
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 9357743
2-(4-chlorophenoxy)-N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide
CID 9358652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate (CID 9447772) is 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate is CCOc1cccc(/C=C/C(=O)c2ccc(OCC(=O)[O-])cc2)c1OC(F)F.
What is the InChIKey of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate?
The InChIKey is KMSKXCLFKOFURZ-DHZHZOJOSA-M. The full InChI is InChI=1S/C20H18F2O6/c1-2-26-17-5-3-4-14(19(17)28-20(21)22)8-11-16(23)13-6-9-15(10-7-13)27-12-18(24)25/h3-11,20H,2,12H2,1H3,(H,24,25)/p-1/b11-8+.
What are the key properties of 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate?
2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate has a molecular weight of 391.35 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[2-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 9447772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).