3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C20H12ClF3O5 — CID 136659592

IUPAC3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c(=O)o1
InChIInChI=1S/C20H12ClF3O5/c1-10-8-16(26)18(19(27)28-10)15(25)6-3-12-4-7-17(29-12)13-9-11(20(22,23)24)2-5-14(13)21/h2-9,26H,1H3
InChIKeyQYZCIRWMLLNZGX-UHFFFAOYSA-N
MW424.76 g/mol
LogP5.48
Rot. Bonds4

About 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 136659592) has the molecular formula C20H12ClF3O5 and a molecular weight of 424.76 g/mol. Its IUPAC name is 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID136659592
Molecular FormulaC20H12ClF3O5
Molecular Weight424.76 g/mol
Exact Mass424.03
IUPAC Name3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c(=O)o1
InChIInChI=1S/C20H12ClF3O5/c1-10-8-16(26)18(19(27)28-10)15(25)6-3-12-4-7-17(29-12)13-9-11(20(22,23)24)2-5-14(13)21/h2-9,26H,1H3
InChIKeyQYZCIRWMLLNZGX-UHFFFAOYSA-N
XLogP5.48
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
CID 3444005
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444003
5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 623670
(NZ)-N-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydroxylamine
CID 28689333
4-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91545030
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 134093711
2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 4130544
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444153
3-[(E)-3-(3-bromo-4-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677194
3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135771195
(E)-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17111307

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 136659592) is 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)C=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c(=O)o1.
What is the InChIKey of 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is QYZCIRWMLLNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3O5/c1-10-8-16(26)18(19(27)28-10)15(25)6-3-12-4-7-17(29-12)13-9-11(20(22,23)24)2-5-14(13)21/h2-9,26H,1H3.
What are the key properties of 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 424.76 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 136659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).