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

C16H13BrO4 — CID 19540764

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H13BrO4/c1-21-16-7-3-11(17)8-10(16)2-6-14(19)13-5-4-12(18)9-15(13)20/h2-9,18,20H,1H3/b6-2+
InChIKeyYIPCEKJQDDDOGY-QHHAFSJGSA-N
MW349.18 g/mol
LogP3.77
Rot. Bonds4

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

(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 19540764) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID19540764
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1ccc(O)cc1O
InChIInChI=1S/C16H13BrO4/c1-21-16-7-3-11(17)8-10(16)2-6-14(19)13-5-4-12(18)9-15(13)20/h2-9,18,20H,1H3/b6-2+
InChIKeyYIPCEKJQDDDOGY-QHHAFSJGSA-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

1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 9339315
(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 57402432
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (CID 19540764) is (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)c1ccc(O)cc1O.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is YIPCEKJQDDDOGY-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-21-16-7-3-11(17)8-10(16)2-6-14(19)13-5-4-12(18)9-15(13)20/h2-9,18,20H,1H3/b6-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)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)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19540764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).