methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate

C19H16F2O5 — CID 3503930

IUPACmethyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)C=Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C19H16F2O5/c1-24-18(23)15-7-2-14(3-8-15)12-25-17(22)11-6-13-4-9-16(10-5-13)26-19(20)21/h2-11,19H,12H2,1H3
InChIKeyCDEXOARFSBWAGP-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.83
Rot. Bonds7

About methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate

methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate (PubChem CID 3503930) has the molecular formula C19H16F2O5 and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
PubChem CID3503930
Molecular FormulaC19H16F2O5
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Namemethyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)C=Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C19H16F2O5/c1-24-18(23)15-7-2-14(3-8-15)12-25-17(22)11-6-13-4-9-16(10-5-13)26-19(20)21/h2-11,19H,12H2,1H3
InChIKeyCDEXOARFSBWAGP-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
methyl 4-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]benzoate
CID 7549752
methyl 4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7726665
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816541

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate (CID 3503930) is methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate is COC(=O)c1ccc(COC(=O)C=Cc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate?
The InChIKey is CDEXOARFSBWAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O5/c1-24-18(23)15-7-2-14(3-8-15)12-25-17(22)11-6-13-4-9-16(10-5-13)26-19(20)21/h2-11,19H,12H2,1H3.
What are the key properties of methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate?
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate has a molecular weight of 362.33 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate is sourced from PubChem (CID 3503930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).