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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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).