methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate

C18H13F3O3 — CID 54040645

IUPACmethyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3O3/c1-24-17(23)14(11-12-7-3-2-4-8-12)16(22)13-9-5-6-10-15(13)18(19,20)21/h2-11H,1H3
InChIKeyLMBQFCOUUOQWBX-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.14
Rot. Bonds4

About methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate

methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate (PubChem CID 54040645) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate
PubChem CID54040645
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Namemethyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3O3/c1-24-17(23)14(11-12-7-3-2-4-8-12)16(22)13-9-5-6-10-15(13)18(19,20)21/h2-11H,1H3
InChIKeyLMBQFCOUUOQWBX-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl (E)-2-(4-chlorobenzoyl)-3-phenylprop-2-enoate
CID 24808600
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
methyl 2-benzylidene-3-iminobutanoate
CID 74519156
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate?
The IUPAC name of methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate (CID 54040645) is methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate.
What is the SMILES notation for methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate?
The canonical SMILES for methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate is COC(=O)C(=Cc1ccccc1)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate?
The InChIKey is LMBQFCOUUOQWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3/c1-24-17(23)14(11-12-7-3-2-4-8-12)16(22)13-9-5-6-10-15(13)18(19,20)21/h2-11H,1H3.
What are the key properties of methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate?
methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate has a molecular weight of 334.29 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[2-(trifluoromethyl)benzoyl]prop-2-enoate is sourced from PubChem (CID 54040645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).