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

C19H16Cl2N2O3 — CID 19563418

IUPAC(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)n1
InChIInChI=1S/C19H16Cl2N2O3/c1-2-23-10-9-17(22-23)18(24)7-6-14-4-5-15(26-14)12-25-19-8-3-13(20)11-16(19)21/h3-11H,2,12H2,1H3/b7-6+
InChIKeyPYNLUOUTIQDWJA-VOTSOKGWSA-N
MW391.25 g/mol
LogP5.28
Rot. Bonds7

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

(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19563418) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19563418
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)n1
InChIInChI=1S/C19H16Cl2N2O3/c1-2-23-10-9-17(22-23)18(24)7-6-14-4-5-15(26-14)12-25-19-8-3-13(20)11-16(19)21/h3-11H,2,12H2,1H3/b7-6+
InChIKeyPYNLUOUTIQDWJA-VOTSOKGWSA-N
XLogP5.28
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.28
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-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565388
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555163
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19544925
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563448
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)-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-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564696
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19563009
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19563418) is (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)n1.
What is the InChIKey of (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is PYNLUOUTIQDWJA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-2-23-10-9-17(22-23)18(24)7-6-14-4-5-15(26-14)12-25-19-8-3-13(20)11-16(19)21/h3-11H,2,12H2,1H3/b7-6+.
What are the key properties of (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 391.25 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19563418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).