(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one

C18H12F2O3S — CID 19544678

IUPAC(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2F)o1)c1cccs1
InChIInChI=1S/C18H12F2O3S/c19-12-3-8-17(15(20)10-12)22-11-14-5-4-13(23-14)6-7-16(21)18-2-1-9-24-18/h1-10H,11H2/b7-6+
InChIKeyRKWAFFKOZJHAFT-VOTSOKGWSA-N
MW346.35 g/mol
LogP5.09
Rot. Bonds6

About (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 19544678) has the molecular formula C18H12F2O3S and a molecular weight of 346.35 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID19544678
Molecular FormulaC18H12F2O3S
Molecular Weight346.35 g/mol
Exact Mass346.05
IUPAC Name(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2F)o1)c1cccs1
InChIInChI=1S/C18H12F2O3S/c19-12-3-8-17(15(20)10-12)22-11-14-5-4-13(23-14)6-7-16(21)18-2-1-9-24-18/h1-10H,11H2/b7-6+
InChIKeyRKWAFFKOZJHAFT-VOTSOKGWSA-N
XLogP5.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 19544678) is (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)cc2F)o1)c1cccs1.
What is the InChIKey of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is RKWAFFKOZJHAFT-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H12F2O3S/c19-12-3-8-17(15(20)10-12)22-11-14-5-4-13(23-14)6-7-16(21)18-2-1-9-24-18/h1-10H,11H2/b7-6+.
What are the key properties of (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 346.35 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19544678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).