methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate

C22H17F3O3 — CID 102130653

IUPACmethyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate
SMILESCOC(=O)C1(C/C=C/c2ccc(C(F)(F)F)cc2)C(=O)C=Cc2ccccc21
InChIInChI=1S/C22H17F3O3/c1-28-20(27)21(18-7-3-2-6-16(18)10-13-19(21)26)14-4-5-15-8-11-17(12-9-15)22(23,24)25/h2-13H,14H2,1H3/b5-4+
InChIKeyBEYXLQHKXSJVJZ-SNAWJCMRSA-N
MW386.37 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate

methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate (PubChem CID 102130653) has the molecular formula C22H17F3O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate
PubChem CID102130653
Molecular FormulaC22H17F3O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Namemethyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate
SMILESCOC(=O)C1(C/C=C/c2ccc(C(F)(F)F)cc2)C(=O)C=Cc2ccccc21
InChIInChI=1S/C22H17F3O3/c1-28-20(27)21(18-7-3-2-6-16(18)10-13-19(21)26)14-4-5-15-8-11-17(12-9-15)22(23,24)25/h2-13H,14H2,1H3/b5-4+
InChIKeyBEYXLQHKXSJVJZ-SNAWJCMRSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 102104830
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
CID 164667926
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
(E)-1-[4-(1-hydroxy-2-spiro[indene-1,4'-piperidine]-1'-ylethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 58280358
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
CID 101488311
4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
CID 102178004
1-[(E)-2-methoxyethenyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 59729397
3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 23122384
methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
CID 68500952

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate (CID 102130653) is methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate is COC(=O)C1(C/C=C/c2ccc(C(F)(F)F)cc2)C(=O)C=Cc2ccccc21.
What is the InChIKey of methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate?
The InChIKey is BEYXLQHKXSJVJZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H17F3O3/c1-28-20(27)21(18-7-3-2-6-16(18)10-13-19(21)26)14-4-5-15-8-11-17(12-9-15)22(23,24)25/h2-13H,14H2,1H3/b5-4+.
What are the key properties of methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate?
methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate has a molecular weight of 386.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate is sourced from PubChem (CID 102130653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).