5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

C17H13BrO4 — CID 71966517

IUPAC5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccccc1C=CC(=O)c1cc(Br)ccc(=O)c1O
InChIInChI=1S/C17H13BrO4/c1-22-16-5-3-2-4-11(16)6-8-14(19)13-10-12(18)7-9-15(20)17(13)21/h2-10H,1H3,(H,20,21)
InChIKeyDPJGKQFFWYJGRO-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.42
Rot. Bonds4

About 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 71966517) has the molecular formula C17H13BrO4 and a molecular weight of 361.19 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
PubChem CID71966517
Molecular FormulaC17H13BrO4
Molecular Weight361.19 g/mol
Exact Mass360.00
IUPAC Name5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccccc1C=CC(=O)c1cc(Br)ccc(=O)c1O
InChIInChI=1S/C17H13BrO4/c1-22-16-5-3-2-4-11(16)6-8-14(19)13-10-12(18)7-9-15(20)17(13)21/h2-10H,1H3,(H,20,21)
InChIKeyDPJGKQFFWYJGRO-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.42
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

6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
(E)-1-(2-methoxy-4-methylphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 24561832
5-bromo-3-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 7314658
(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-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one (CID 71966517) is 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one is COc1ccccc1C=CC(=O)c1cc(Br)ccc(=O)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is DPJGKQFFWYJGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO4/c1-22-16-5-3-2-4-11(16)6-8-14(19)13-10-12(18)7-9-15(20)17(13)21/h2-10H,1H3,(H,20,21).
What are the key properties of 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 361.19 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).