(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H15Br3O4 — CID 19558685

IUPAC(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(COc3c(Br)cc(Br)cc3Br)o2)cc1
InChIInChI=1S/C21H15Br3O4/c1-26-15-4-2-13(3-5-15)20(25)9-8-16-6-7-17(28-16)12-27-21-18(23)10-14(22)11-19(21)24/h2-11H,12H2,1H3/b9-8+
InChIKeyIBMZLPWGVMGRRO-CMDGGOBGSA-N
MW571.06 g/mol
LogP7.05
Rot. Bonds7

About (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19558685) has the molecular formula C21H15Br3O4 and a molecular weight of 571.06 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19558685
Molecular FormulaC21H15Br3O4
Molecular Weight571.06 g/mol
Exact Mass567.85
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(COc3c(Br)cc(Br)cc3Br)o2)cc1
InChIInChI=1S/C21H15Br3O4/c1-26-15-4-2-13(3-5-15)20(25)9-8-16-6-7-17(28-16)12-27-21-18(23)10-14(22)11-19(21)24/h2-11H,12H2,1H3/b9-8+
InChIKeyIBMZLPWGVMGRRO-CMDGGOBGSA-N
XLogP7.05
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555147
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556920
(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569130
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560841
(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19560604
(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19543105
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-1-(4-methylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565059
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561030
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19558685) is (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(COc3c(Br)cc(Br)cc3Br)o2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is IBMZLPWGVMGRRO-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H15Br3O4/c1-26-15-4-2-13(3-5-15)20(25)9-8-16-6-7-17(28-16)12-27-21-18(23)10-14(22)11-19(21)24/h2-11H,12H2,1H3/b9-8+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 571.06 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19558685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).