(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C20H18Cl2N2O3 — CID 19540938

IUPAC(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(COc3c(Cl)cccc3Cl)o2)c1C
InChIInChI=1S/C20H18Cl2N2O3/c1-3-24-13(2)16(11-23-24)19(25)10-9-14-7-8-15(27-14)12-26-20-17(21)5-4-6-18(20)22/h4-11H,3,12H2,1-2H3/b10-9+
InChIKeyJQZYEFHGAZLQOL-MDZDMXLPSA-N
MW405.28 g/mol
LogP5.59
Rot. Bonds7

About (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19540938) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19540938
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(COc3c(Cl)cccc3Cl)o2)c1C
InChIInChI=1S/C20H18Cl2N2O3/c1-3-24-13(2)16(11-23-24)19(25)10-9-14-7-8-15(27-14)12-26-20-17(21)5-4-6-18(20)22/h4-11H,3,12H2,1-2H3/b10-9+
InChIKeyJQZYEFHGAZLQOL-MDZDMXLPSA-N
XLogP5.59
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.59
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

(Z)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580757
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
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)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556556
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-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 17021817
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543304
(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-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559081
3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483
(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 19540938) is (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2ccc(COc3c(Cl)cccc3Cl)o2)c1C.
What is the InChIKey of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JQZYEFHGAZLQOL-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-3-24-13(2)16(11-23-24)19(25)10-9-14-7-8-15(27-14)12-26-20-17(21)5-4-6-18(20)22/h4-11H,3,12H2,1-2H3/b10-9+.
What are the key properties of (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 405.28 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19540938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).