(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one

C20H17Br3O3 — CID 19558784

IUPAC(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H17Br3O3/c1-25-19-7-3-12(2-6-18(24)13-4-5-13)8-14(19)11-26-20-16(22)9-15(21)10-17(20)23/h2-3,6-10,13H,4-5,11H2,1H3/b6-2+
InChIKeyCLKRGABPFOKRQU-QHHAFSJGSA-N
MW545.07 g/mol
LogP6.55
Rot. Bonds7

About (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19558784) has the molecular formula C20H17Br3O3 and a molecular weight of 545.07 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
PubChem CID19558784
Molecular FormulaC20H17Br3O3
Molecular Weight545.07 g/mol
Exact Mass541.87
IUPAC Name(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C2CC2)cc1COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C20H17Br3O3/c1-25-19-7-3-12(2-6-18(24)13-4-5-13)8-14(19)11-26-20-16(22)9-15(21)10-17(20)23/h2-3,6-10,13H,4-5,11H2,1H3/b6-2+
InChIKeyCLKRGABPFOKRQU-QHHAFSJGSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.07
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558866
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558919
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558920
(E)-1-cyclopropyl-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 747974
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542767
3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 4748250
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
(Z)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877289
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566894
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566951
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19558784) is (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C2CC2)cc1COc1c(Br)cc(Br)cc1Br.
What is the InChIKey of (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?
The InChIKey is CLKRGABPFOKRQU-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H17Br3O3/c1-25-19-7-3-12(2-6-18(24)13-4-5-13)8-14(19)11-26-20-16(22)9-15(21)10-17(20)23/h2-3,6-10,13H,4-5,11H2,1H3/b6-2+.
What are the key properties of (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?
(E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 545.07 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19558784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).