(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C18H15ClN2O3 — CID 6311245

IUPAC(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2)o1
InChIInChI=1S/C18H15ClN2O3/c1-21-17(9-10-20-21)18(22)8-7-14-5-6-16(24-14)12-23-15-4-2-3-13(19)11-15/h2-11H,12H2,1H3/b8-7+
InChIKeyOWEJTGZWJMEQLZ-BQYQJAHWSA-N
MW342.78 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 6311245) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID6311245
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2)o1
InChIInChI=1S/C18H15ClN2O3/c1-21-17(9-10-20-21)18(22)8-7-14-5-6-16(24-14)12-23-15-4-2-3-13(19)11-15/h2-11H,12H2,1H3/b8-7+
InChIKeyOWEJTGZWJMEQLZ-BQYQJAHWSA-N
XLogP4.14
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.14
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

3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19580648
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-1-(2-methylpyrazol-3-yl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 6211631
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559298
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 6221516
(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553184
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-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543483
5-[(3-chlorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19292519
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 4866992

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 6311245) is (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is OWEJTGZWJMEQLZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-21-17(9-10-20-21)18(22)8-7-14-5-6-16(24-14)12-23-15-4-2-3-13(19)11-15/h2-11H,12H2,1H3/b8-7+.
What are the key properties of (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 342.78 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 6311245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).