5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one

C16H16F3NO3 — CID 54236785

IUPAC5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCCOC=C1OC(N(C)C)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3NO3/c1-4-22-9-12-14(21)13(15(23-12)20(2)3)10-6-5-7-11(8-10)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyQNDCFCKUYLTJSN-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.41
Rot. Bonds4

About 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one

5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 54236785) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one
PubChem CID54236785
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCCOC=C1OC(N(C)C)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H16F3NO3/c1-4-22-9-12-14(21)13(15(23-12)20(2)3)10-6-5-7-11(8-10)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyQNDCFCKUYLTJSN-UHFFFAOYSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one (CID 54236785) is 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one is CCOC=C1OC(N(C)C)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is QNDCFCKUYLTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-4-22-9-12-14(21)13(15(23-12)20(2)3)10-6-5-7-11(8-10)16(17,18)19/h5-9H,4H2,1-3H3.
What are the key properties of 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 327.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 54236785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).