methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate

C16H19FO5 — CID 56955221

IUPACmethyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H19FO5/c1-10(14(18)20-5)13(11-6-8-12(17)9-7-11)21-15(19)22-16(2,3)4/h6-9,13H,1H2,2-5H3
InChIKeyOXGYHWSSDLMQIG-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate

methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate (PubChem CID 56955221) has the molecular formula C16H19FO5 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
PubChem CID56955221
Molecular FormulaC16H19FO5
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H19FO5/c1-10(14(18)20-5)13(11-6-8-12(17)9-7-11)21-15(19)22-16(2,3)4/h6-9,13H,1H2,2-5H3
InChIKeyOXGYHWSSDLMQIG-UHFFFAOYSA-N
XLogP3.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.55
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

Ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
tert-butyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 53380494
benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate
CID 56660093
ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 56670443
tert-butyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
CID 56677268
Methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate
CID 10705944
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-(3,4,5-trifluorophenyl)-2H-furan-5-one
CID 122662638
5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360088
(5R,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 53299639
(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360089
(5S,7S)-7-cyclohexyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360091
(5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate (CID 56955221) is methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
The InChIKey is OXGYHWSSDLMQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO5/c1-10(14(18)20-5)13(11-6-8-12(17)9-7-11)21-15(19)22-16(2,3)4/h6-9,13H,1H2,2-5H3.
What are the key properties of methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate has a molecular weight of 310.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate is sourced from PubChem (CID 56955221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).