3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C20H18ClFN2O3 — CID 4776805

IUPAC3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)c1C
InChIInChI=1S/C20H18ClFN2O3/c1-3-24-13(2)17(11-23-24)19(25)8-7-15-5-6-16(27-15)12-26-20-9-4-14(22)10-18(20)21/h4-11H,3,12H2,1-2H3
InChIKeyWGZOWAMVVGAMCQ-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.07
Rot. Bonds7

About 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4776805) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4776805
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)c1C
InChIInChI=1S/C20H18ClFN2O3/c1-3-24-13(2)17(11-23-24)19(25)8-7-15-5-6-16(27-15)12-26-20-9-4-14(22)10-18(20)21/h4-11H,3,12H2,1-2H3
InChIKeyWGZOWAMVVGAMCQ-UHFFFAOYSA-N
XLogP5.07
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540920
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540697
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
(E)-1-(4-bromophenyl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541332
(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 17021817
3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867088
(Z)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580757
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 4776805) is 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)c1C.
What is the InChIKey of 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is WGZOWAMVVGAMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-3-24-13(2)17(11-23-24)19(25)8-7-15-5-6-16(27-15)12-26-20-9-4-14(22)10-18(20)21/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 388.83 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4776805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).