cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C17H20F2O4 — CID 60599243

IUPACcyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC2CCCCC2)c1OC(F)F
InChIInChI=1S/C17H20F2O4/c1-21-14-9-5-6-12(16(14)23-17(18)19)10-11-15(20)22-13-7-3-2-4-8-13/h5-6,9-11,13,17H,2-4,7-8H2,1H3/b11-10+
InChIKeyWJQVETZNBJMQFH-ZHACJKMWSA-N
MW326.34 g/mol
LogP4.19
Rot. Bonds6

About cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 60599243) has the molecular formula C17H20F2O4 and a molecular weight of 326.34 g/mol. Its IUPAC name is cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID60599243
Molecular FormulaC17H20F2O4
Molecular Weight326.34 g/mol
Exact Mass326.13
IUPAC Namecyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OC2CCCCC2)c1OC(F)F
InChIInChI=1S/C17H20F2O4/c1-21-14-9-5-6-12(16(14)23-17(18)19)10-11-15(20)22-13-7-3-2-4-8-13/h5-6,9-11,13,17H,2-4,7-8H2,1H3/b11-10+
InChIKeyWJQVETZNBJMQFH-ZHACJKMWSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974951
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974959
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
(4-cyano-2-methoxyphenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18278969
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974882
(E)-N-cyclopropyl-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 55572025
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41307867
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980532
(4-methoxy-2-nitrophenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55388495
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837080
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837118

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 60599243) is cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cccc(/C=C/C(=O)OC2CCCCC2)c1OC(F)F.
What is the InChIKey of cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is WJQVETZNBJMQFH-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20F2O4/c1-21-14-9-5-6-12(16(14)23-17(18)19)10-11-15(20)22-13-7-3-2-4-8-13/h5-6,9-11,13,17H,2-4,7-8H2,1H3/b11-10+.
What are the key properties of cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 326.34 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 60599243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).