(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C17H14Br2O4 — CID 159272302

IUPAC(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c2O)cc1OC
InChIInChI=1S/C17H14Br2O4/c1-22-15-6-4-10(7-16(15)23-2)3-5-14(20)12-8-11(18)9-13(19)17(12)21/h3-9,21H,1-2H3/b5-3-
InChIKeyXHBGCBPDHMCOQI-HYXAFXHYSA-N
MW442.10 g/mol
LogP4.83
Rot. Bonds5

About (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 159272302) has the molecular formula C17H14Br2O4 and a molecular weight of 442.10 g/mol. Its IUPAC name is (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID159272302
Molecular FormulaC17H14Br2O4
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c2O)cc1OC
InChIInChI=1S/C17H14Br2O4/c1-22-15-6-4-10(7-16(15)23-2)3-5-14(20)12-8-11(18)9-13(19)17(12)21/h3-9,21H,1-2H3/b5-3-
InChIKeyXHBGCBPDHMCOQI-HYXAFXHYSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 54.83
H-Bond Donors ≤ 51
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-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
5-bromo-3-[(E)-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoyl]-2-hydroxybenzoic acid
CID 53318628
(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 11762266
(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
CID 11101941
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-[4-(diethylamino)phenyl]prop-2-en-1-one
CID 52920861
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 159272302) is (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c2O)cc1OC.
What is the InChIKey of (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XHBGCBPDHMCOQI-HYXAFXHYSA-N. The full InChI is InChI=1S/C17H14Br2O4/c1-22-15-6-4-10(7-16(15)23-2)3-5-14(20)12-8-11(18)9-13(19)17(12)21/h3-9,21H,1-2H3/b5-3-.
What are the key properties of (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 442.10 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 159272302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).