(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C19H17BrN2O3 — CID 19543483

IUPAC(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(COc3cccc(Br)c3)o2)cn1
InChIInChI=1S/C19H17BrN2O3/c1-2-22-12-14(11-21-22)19(23)9-8-16-6-7-18(25-16)13-24-17-5-3-4-15(20)10-17/h3-12H,2,13H2,1H3/b9-8+
InChIKeyKTUDFBQFSYIOLM-CMDGGOBGSA-N
MW401.26 g/mol
LogP4.73
Rot. Bonds7

About (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543483) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543483
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2ccc(COc3cccc(Br)c3)o2)cn1
InChIInChI=1S/C19H17BrN2O3/c1-2-22-12-14(11-21-22)19(23)9-8-16-6-7-18(25-16)13-24-17-5-3-4-15(20)10-17/h3-12H,2,13H2,1H3/b9-8+
InChIKeyKTUDFBQFSYIOLM-CMDGGOBGSA-N
XLogP4.73
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.73
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-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562801
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 6311245
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19569295
(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 19289786
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(E)-3-[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543304
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561428
(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
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023
(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19543483) is (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(COc3cccc(Br)c3)o2)cn1.
What is the InChIKey of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is KTUDFBQFSYIOLM-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-22-12-14(11-21-22)19(23)9-8-16-6-7-18(25-16)13-24-17-5-3-4-15(20)10-17/h3-12H,2,13H2,1H3/b9-8+.
What are the key properties of (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 401.26 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).