methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

C10H7F3O3 — CID 167667033

IUPACmethyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)C=C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3O3/c1-16-10(15)4-9(14)5-2-7(12)8(13)3-6(5)11/h2-4,14H,1H3
InChIKeyNBOSQISIRVOZEL-UHFFFAOYSA-N
MW232.16 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 167667033) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID167667033
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Namemethyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)C=C(O)c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3O3/c1-16-10(15)4-9(14)5-2-7(12)8(13)3-6(5)11/h2-4,14H,1H3
InChIKeyNBOSQISIRVOZEL-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 167667033) is methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is COC(=O)C=C(O)c1cc(F)c(F)cc1F.
What is the InChIKey of methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is NBOSQISIRVOZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c1-16-10(15)4-9(14)5-2-7(12)8(13)3-6(5)11/h2-4,14H,1H3.
What are the key properties of methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 232.16 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 167667033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).