methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate

C16H14F2O3 — CID 162405883

IUPACmethyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)C/C=C/c2ccccc2)o1
InChIInChI=1S/C16H14F2O3/c1-20-15(19)13-9-10-14(21-13)16(17,18)11-5-8-12-6-3-2-4-7-12/h2-10H,11H2,1H3/b8-5+
InChIKeyKQVZOLSAKJXNLP-VMPITWQZSA-N
MW292.28 g/mol
LogP4.26
Rot. Bonds5

About methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate

methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate (PubChem CID 162405883) has the molecular formula C16H14F2O3 and a molecular weight of 292.28 g/mol. Its IUPAC name is methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate
PubChem CID162405883
Molecular FormulaC16H14F2O3
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Namemethyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)C/C=C/c2ccccc2)o1
InChIInChI=1S/C16H14F2O3/c1-20-15(19)13-9-10-14(21-13)16(17,18)11-5-8-12-6-3-2-4-7-12/h2-10H,11H2,1H3/b8-5+
InChIKeyKQVZOLSAKJXNLP-VMPITWQZSA-N
XLogP4.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
CID 106945818
methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
CID 106946444
methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
CID 106946442
methyl 4-oxo-6-[(E)-2-phenylethenyl]pyran-2-carboxylate
CID 162787655
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
methyl 5-[1-hydroxy-1-(4-hydroxyphenyl)ethyl]furan-2-carboxylate
CID 106946359
methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
(1,1-dimethoxy-4-phenylbut-3-enyl)silane
CID 174155985
dimethyl 2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 101398643

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate (CID 162405883) is methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate is COC(=O)c1ccc(C(F)(F)C/C=C/c2ccccc2)o1.
What is the InChIKey of methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate?
The InChIKey is KQVZOLSAKJXNLP-VMPITWQZSA-N. The full InChI is InChI=1S/C16H14F2O3/c1-20-15(19)13-9-10-14(21-13)16(17,18)11-5-8-12-6-3-2-4-7-12/h2-10H,11H2,1H3/b8-5+.
What are the key properties of methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate?
methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate has a molecular weight of 292.28 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate is sourced from PubChem (CID 162405883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).