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

C10H7F3O3 — CID 164845102

IUPACmethyl (Z)-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/b9-4-
InChIKeyNBOSQISIRVOZEL-WTKPLQERSA-N
MW232.16 g/mol
LogP2.18
Rot. Bonds2

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

methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 164845102) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID164845102
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Namemethyl (Z)-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/b9-4-
InChIKeyNBOSQISIRVOZEL-WTKPLQERSA-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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Related Compounds

methyl 3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 167667033
methyl (Z)-3-(2,3-difluorophenyl)-3-hydroxyprop-2-enoate
CID 82017652
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
methyl (Z)-3-(3-fluorophenyl)-3-hydroxyprop-2-enoate
CID 82017646
(Z)-3-methoxy-3-oxo-1-(2,3,4,5-tetrafluorophenyl)prop-1-en-1-olate
CID 164845157
methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 148550290
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
N-methoxymethanamine;2,4,5-trifluoro-N-methoxy-N-methylbenzamide
CID 158345868
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
prop-2-enoyl 2,4,5-trifluorobenzoate
CID 87857019
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 164845102) is methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-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 (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is NBOSQISIRVOZEL-WTKPLQERSA-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/b9-4-.
What are the key properties of methyl (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
methyl (Z)-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 (Z)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 164845102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).