(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C18H14Cl2N2O3 — CID 19580648

IUPAC(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2Cl)o1
InChIInChI=1S/C18H14Cl2N2O3/c1-22-15(9-10-21-22)16(23)8-7-12-5-6-13(25-12)11-24-17-4-2-3-14(19)18(17)20/h2-10H,11H2,1H3/b8-7-
InChIKeyKXTUFPJGVKLYER-FPLPWBNLSA-N
MW377.23 g/mol
LogP4.80
Rot. Bonds6

About (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19580648) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19580648
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2Cl)o1
InChIInChI=1S/C18H14Cl2N2O3/c1-22-15(9-10-21-22)16(23)8-7-12-5-6-13(25-12)11-24-17-4-2-3-14(19)18(17)20/h2-10H,11H2,1H3/b8-7-
InChIKeyKXTUFPJGVKLYER-FPLPWBNLSA-N
XLogP4.80
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.80
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-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 4866992
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)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567338
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 6311245
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19563009
(E)-1-cyclopropyl-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558880
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161
(E)-1-(2-methylpyrazol-3-yl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 6211631
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561222

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 19580648) is (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2Cl)o1.
What is the InChIKey of (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is KXTUFPJGVKLYER-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-22-15(9-10-21-22)16(23)8-7-12-5-6-13(25-12)11-24-17-4-2-3-14(19)18(17)20/h2-10H,11H2,1H3/b8-7-.
What are the key properties of (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 377.23 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19580648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).