(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C17H15BrO4 — CID 142752529

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccccc2O)cc1OC
InChIInChI=1S/C17H15BrO4/c1-21-16-9-11(13(18)10-17(16)22-2)7-8-15(20)12-5-3-4-6-14(12)19/h3-10,19H,1-2H3/b8-7+
InChIKeyIEIYEQCPGXILKE-BQYQJAHWSA-N
MW363.21 g/mol
LogP4.07
Rot. Bonds5

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 142752529) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID142752529
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2ccccc2O)cc1OC
InChIInChI=1S/C17H15BrO4/c1-21-16-9-11(13(18)10-17(16)22-2)7-8-15(20)12-5-3-4-6-14(12)19/h3-10,19H,1-2H3/b8-7+
InChIKeyIEIYEQCPGXILKE-BQYQJAHWSA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.07
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-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
CID 76871272
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
CID 87118294
(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 175493096
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 142752529) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is COc1cc(Br)c(/C=C/C(=O)c2ccccc2O)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is IEIYEQCPGXILKE-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-21-16-9-11(13(18)10-17(16)22-2)7-8-15(20)12-5-3-4-6-14(12)19/h3-10,19H,1-2H3/b8-7+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 363.21 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 142752529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).