(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C19H17ClN2O3 — CID 19543304

IUPAC(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)c2cnn(C)c2)o1
InChIInChI=1S/C19H17ClN2O3/c1-13-4-3-5-17(20)19(13)24-12-16-7-6-15(25-16)8-9-18(23)14-10-21-22(2)11-14/h3-11H,12H2,1-2H3/b9-8+
InChIKeyVSGYAYGQMSAROY-CMDGGOBGSA-N
MW356.81 g/mol
LogP4.45
Rot. Bonds6

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

(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543304) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543304
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)c2cnn(C)c2)o1
InChIInChI=1S/C19H17ClN2O3/c1-13-4-3-5-17(20)19(13)24-12-16-7-6-15(25-16)8-9-18(23)14-10-21-22(2)11-14/h3-11H,12H2,1-2H3/b9-8+
InChIKeyVSGYAYGQMSAROY-CMDGGOBGSA-N
XLogP4.45
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.45
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-6-methylphenoxy)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556556
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557344
(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-6-methylphenoxy)methyl]furan-2-yl]prop-2-enamide
CID 165351483
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559081
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19580648
(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 6311245
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567338

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543304) is (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1cccc(Cl)c1OCc1ccc(/C=C/C(=O)c2cnn(C)c2)o1.
What is the InChIKey of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is VSGYAYGQMSAROY-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-13-4-3-5-17(20)19(13)24-12-16-7-6-15(25-16)8-9-18(23)14-10-21-22(2)11-14/h3-11H,12H2,1-2H3/b9-8+.
What are the key properties of (E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 356.81 g/mol, XLogP of 4.45, 6 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-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).