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

C19H16Cl2N2O3 — CID 6221516

IUPAC(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n(C)n1
InChIInChI=1S/C19H16Cl2N2O3/c1-12-9-18(23(2)22-12)19(24)8-6-13-3-4-15(26-13)11-25-14-5-7-16(20)17(21)10-14/h3-10H,11H2,1-2H3/b8-6+
InChIKeyYEMJJADWQSXEDW-SOFGYWHQSA-N
MW391.25 g/mol
LogP5.10
Rot. Bonds6

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

(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 6221516) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID6221516
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n(C)n1
InChIInChI=1S/C19H16Cl2N2O3/c1-12-9-18(23(2)22-12)19(24)8-6-13-3-4-15(26-13)11-25-14-5-7-16(20)17(21)10-14/h3-10H,11H2,1-2H3/b8-6+
InChIKeyYEMJJADWQSXEDW-SOFGYWHQSA-N
XLogP5.10
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.10
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-[(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-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(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-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553184
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-3-[5-(phenoxymethyl)furan-2-yl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567656
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542824

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (CID 6221516) is (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n(C)n1.
What is the InChIKey of (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is YEMJJADWQSXEDW-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-12-9-18(23(2)22-12)19(24)8-6-13-3-4-15(26-13)11-25-14-5-7-16(20)17(21)10-14/h3-10H,11H2,1-2H3/b8-6+.
What are the key properties of (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 391.25 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 6221516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).