diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate

C16H19FO4 — CID 103973170

IUPACdiethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C16H19FO4/c1-4-11-16(14(18)20-5-2,15(19)21-6-3)12-7-9-13(17)10-8-12/h4,7-10H,1,5-6,11H2,2-3H3
InChIKeyQTMOOYMPDNFDIF-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.77
Rot. Bonds7

About diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate

diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate (PubChem CID 103973170) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
PubChem CID103973170
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Namediethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C16H19FO4/c1-4-11-16(14(18)20-5-2,15(19)21-6-3)12-7-9-13(17)10-8-12/h4,7-10H,1,5-6,11H2,2-3H3
InChIKeyQTMOOYMPDNFDIF-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(3-bromo-5-fluorophenyl)-2-prop-2-enylpropanedioate
CID 129080436
ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961913
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
CID 103974815
2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
CID 103974834
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate
CID 171777576
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
CID 117049245

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate (CID 103973170) is diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate?
The InChIKey is QTMOOYMPDNFDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-4-11-16(14(18)20-5-2,15(19)21-6-3)12-7-9-13(17)10-8-12/h4,7-10H,1,5-6,11H2,2-3H3.
What are the key properties of diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate?
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate has a molecular weight of 294.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 103973170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).