ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate

C20H16F3NO3 — CID 138970647

IUPACethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate
SMILESCCOC(=O)/C=C1/C(c2ccc(C(F)(F)F)cc2)=NOC1c1ccccc1
InChIInChI=1S/C20H16F3NO3/c1-2-26-17(25)12-16-18(13-8-10-15(11-9-13)20(21,22)23)24-27-19(16)14-6-4-3-5-7-14/h3-12,19H,2H2,1H3/b16-12-
InChIKeyALVPJLAFHBXYLS-VBKFSLOCSA-N
MW375.35 g/mol
LogP4.67
Rot. Bonds4

About ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate

ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate (PubChem CID 138970647) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate
PubChem CID138970647
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate
SMILESCCOC(=O)/C=C1/C(c2ccc(C(F)(F)F)cc2)=NOC1c1ccccc1
InChIInChI=1S/C20H16F3NO3/c1-2-26-17(25)12-16-18(13-8-10-15(11-9-13)20(21,22)23)24-27-19(16)14-6-4-3-5-7-14/h3-12,19H,2H2,1H3/b16-12-
InChIKeyALVPJLAFHBXYLS-VBKFSLOCSA-N
XLogP4.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-4-hydroxyimino-2,3-diphenylcyclopent-2-en-1-yl] acetate
CID 44420887
3-Phenyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 71680803
ethyl 2,3-diphenyl-6-(trifluoromethyl)-2H-1,4-oxazine-5-carboxylate
CID 44521900
Ethyl 4,5-dihydro-3-(4-isopropylphenyl)-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylate
CID 129837989
Benzyl (2e)-[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5(4h)-ylidene]ethanoate
CID 129839354
Methyl (2e)-5-[5,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]-3-methylpent-2-enoate
CID 129839357
Methyl (2e)-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]prop-2-enoate
CID 129839626
[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 135075265
[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138967504
[(1E)-1-phenyl-1-phenylmethoxyiminopropan-2-yl] acetate
CID 14222407
[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 59157245
1-[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]ethyl prop-2-enoate
CID 59157312

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate (CID 138970647) is ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate is CCOC(=O)/C=C1/C(c2ccc(C(F)(F)F)cc2)=NOC1c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate?
The InChIKey is ALVPJLAFHBXYLS-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-2-26-17(25)12-16-18(13-8-10-15(11-9-13)20(21,22)23)24-27-19(16)14-6-4-3-5-7-14/h3-12,19H,2H2,1H3/b16-12-.
What are the key properties of ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate?
ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate has a molecular weight of 375.35 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[5-phenyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-ylidene]acetate is sourced from PubChem (CID 138970647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).