ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate

C19H22F2O6 — CID 24785392

IUPACethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate
SMILESCCOC(=O)C(F)(F)C(OC(=O)/C=C/c1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C19H22F2O6/c1-4-24-17(23)19(20,21)16(14-12-25-18(2,3)27-14)26-15(22)11-10-13-8-6-5-7-9-13/h5-11,14,16H,4,12H2,1-3H3/b11-10+
InChIKeyMMKIQPPOSNTMHE-ZHACJKMWSA-N
MW384.38 g/mol
LogP2.96
Rot. Bonds7

About ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate (PubChem CID 24785392) has the molecular formula C19H22F2O6 and a molecular weight of 384.38 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate
PubChem CID24785392
Molecular FormulaC19H22F2O6
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate
SMILESCCOC(=O)C(F)(F)C(OC(=O)/C=C/c1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C19H22F2O6/c1-4-24-17(23)19(20,21)16(14-12-25-18(2,3)27-14)26-15(22)11-10-13-8-6-5-7-9-13/h5-11,14,16H,4,12H2,1-3H3/b11-10+
InChIKeyMMKIQPPOSNTMHE-ZHACJKMWSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate (CID 24785392) is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate is CCOC(=O)C(F)(F)C(OC(=O)/C=C/c1ccccc1)C1COC(C)(C)O1.
What is the InChIKey of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate?
The InChIKey is MMKIQPPOSNTMHE-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H22F2O6/c1-4-24-17(23)19(20,21)16(14-12-25-18(2,3)27-14)26-15(22)11-10-13-8-6-5-7-9-13/h5-11,14,16H,4,12H2,1-3H3/b11-10+.
What are the key properties of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate?
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate has a molecular weight of 384.38 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate is sourced from PubChem (CID 24785392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).