(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

C16H13BrO4 — CID 6447965

IUPAC(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1cc(Br)c(O)cc1O
InChIInChI=1S/C16H13BrO4/c1-21-16-5-3-2-4-10(16)6-7-13(18)11-8-12(17)15(20)9-14(11)19/h2-9,19-20H,1H3/b7-6+
InChIKeyNKFZQIXNOYVXMM-VOTSOKGWSA-N
MW349.18 g/mol
LogP3.77
Rot. Bonds4

About (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 6447965) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID6447965
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1cc(Br)c(O)cc1O
InChIInChI=1S/C16H13BrO4/c1-21-16-5-3-2-4-10(16)6-7-13(18)11-8-12(17)15(20)9-14(11)19/h2-9,19-20H,1H3/b7-6+
InChIKeyNKFZQIXNOYVXMM-VOTSOKGWSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
1-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 3425337
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 130277777
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 6447965) is (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1cc(Br)c(O)cc1O.
What is the InChIKey of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NKFZQIXNOYVXMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-21-16-5-3-2-4-10(16)6-7-13(18)11-8-12(17)15(20)9-14(11)19/h2-9,19-20H,1H3/b7-6+.
What are the key properties of (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 349.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6447965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).