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

C19H16ClFN2O3 — CID 6211547

IUPAC(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1
InChIInChI=1S/C19H16ClFN2O3/c1-2-23-10-9-17(22-23)18(24)7-6-14-4-5-15(26-14)12-25-19-8-3-13(21)11-16(19)20/h3-11H,2,12H2,1H3/b7-6+
InChIKeyBWTJPGQQFALJSQ-VOTSOKGWSA-N
MW374.80 g/mol
LogP4.76
Rot. Bonds7

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

(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 6211547) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID6211547
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Name(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1
InChIInChI=1S/C19H16ClFN2O3/c1-2-23-10-9-17(22-23)18(24)7-6-14-4-5-15(26-14)12-25-19-8-3-13(21)11-16(19)20/h3-11H,2,12H2,1H3/b7-6+
InChIKeyBWTJPGQQFALJSQ-VOTSOKGWSA-N
XLogP4.76
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 54.76
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)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563418
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565388
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540697
(E)-1-(4-bromophenyl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541332
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561435
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567340
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 6211547) is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1.
What is the InChIKey of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is BWTJPGQQFALJSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-2-23-10-9-17(22-23)18(24)7-6-14-4-5-15(26-14)12-25-19-8-3-13(21)11-16(19)20/h3-11H,2,12H2,1H3/b7-6+.
What are the key properties of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 374.80 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 6211547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).