(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one

C16H14BrNO4 — CID 126484282

IUPAC(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(Br)cc(OC)c2O)cn1
InChIInChI=1S/C16H14BrNO4/c1-21-14-8-12(17)7-10(16(14)20)3-5-13(19)11-4-6-15(22-2)18-9-11/h3-9,20H,1-2H3/b5-3+
InChIKeyYOAVLEFOZYEAKD-HWKANZROSA-N
MW364.20 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one

(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one (PubChem CID 126484282) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
PubChem CID126484282
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(Br)cc(OC)c2O)cn1
InChIInChI=1S/C16H14BrNO4/c1-21-14-8-12(17)7-10(16(14)20)3-5-13(19)11-4-6-15(22-2)18-9-11/h3-9,20H,1-2H3/b5-3+
InChIKeyYOAVLEFOZYEAKD-HWKANZROSA-N
XLogP3.46
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-bromo-2-hydroxy-3-methoxyphenyl)but-3-en-2-one
CID 14509484
(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 87237188
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
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-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458491
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one (CID 126484282) is (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(Br)cc(OC)c2O)cn1.
What is the InChIKey of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The InChIKey is YOAVLEFOZYEAKD-HWKANZROSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-21-14-8-12(17)7-10(16(14)20)3-5-13(19)11-4-6-15(22-2)18-9-11/h3-9,20H,1-2H3/b5-3+.
What are the key properties of (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one has a molecular weight of 364.20 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 126484282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).