(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

C18H14BrClN2O3 — CID 19565388

IUPAC(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)n1
InChIInChI=1S/C18H14BrClN2O3/c1-22-9-8-16(21-22)17(23)6-5-13-3-4-14(25-13)11-24-18-7-2-12(19)10-15(18)20/h2-10H,11H2,1H3/b6-5+
InChIKeyZIQDFRMBMBGOEE-AATRIKPKSA-N
MW421.68 g/mol
LogP4.90
Rot. Bonds6

About (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565388) has the molecular formula C18H14BrClN2O3 and a molecular weight of 421.68 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565388
Molecular FormulaC18H14BrClN2O3
Molecular Weight421.68 g/mol
Exact Mass419.99
IUPAC Name(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)n1
InChIInChI=1S/C18H14BrClN2O3/c1-22-9-8-16(21-22)17(23)6-5-13-3-4-14(25-13)11-24-18-7-2-12(19)10-15(18)20/h2-10H,11H2,1H3/b6-5+
InChIKeyZIQDFRMBMBGOEE-AATRIKPKSA-N
XLogP4.90
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 54.90
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)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394
(E)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563418
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565427
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557081
(E)-1-(4-bromophenyl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541332
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543072
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(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-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565388) is (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is Cn1ccc(C(=O)/C=C/c2ccc(COc3ccc(Br)cc3Cl)o2)n1.
What is the InChIKey of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is ZIQDFRMBMBGOEE-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14BrClN2O3/c1-22-9-8-16(21-22)17(23)6-5-13-3-4-14(25-13)11-24-18-7-2-12(19)10-15(18)20/h2-10H,11H2,1H3/b6-5+.
What are the key properties of (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 421.68 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).