(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one

C17H17BrO2 — CID 171549472

IUPAC(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one
SMILESC=C/C=C(C=C)/C=C(\C)C(=O)c1cc(C)cc(Br)c1O
InChIInChI=1S/C17H17BrO2/c1-5-7-13(6-2)10-12(4)16(19)14-8-11(3)9-15(18)17(14)20/h5-10,20H,1-2H2,3-4H3/b12-10+,13-7+
InChIKeyWLHFPEIXIPMRQS-PVYBRLDNSA-N
MW333.23 g/mol
LogP4.89
Rot. Bonds5

About (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one

(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one (PubChem CID 171549472) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one
PubChem CID171549472
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one
SMILESC=C/C=C(C=C)/C=C(\C)C(=O)c1cc(C)cc(Br)c1O
InChIInChI=1S/C17H17BrO2/c1-5-7-13(6-2)10-12(4)16(19)14-8-11(3)9-15(18)17(14)20/h5-10,20H,1-2H2,3-4H3/b12-10+,13-7+
InChIKeyWLHFPEIXIPMRQS-PVYBRLDNSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-ethenyl-4-methylphenol
CID 177021092
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3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
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N-(3-bromo-2-hydroxy-5-methylphenyl)acetamide
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(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal
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(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
bis(3-bromo-2,5-dimethylphenyl)methanone
CID 139698433
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
1-(3-bromo-2-iodo-5-methylphenyl)ethanone
CID 131429622
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
2-methylprop-2-enoic acid;prop-2-enoic acid;2,4,6-tribromophenol
CID 158547601
1-[(3Z,5Z)-4,5-dimethylhepta-1,3,5-trien-2-yl]-2,3,5-trimethylbenzene
CID 149146879

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one (CID 171549472) is (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one is C=C/C=C(C=C)/C=C(\C)C(=O)c1cc(C)cc(Br)c1O.
What is the InChIKey of (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one?
The InChIKey is WLHFPEIXIPMRQS-PVYBRLDNSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-5-7-13(6-2)10-12(4)16(19)14-8-11(3)9-15(18)17(14)20/h5-10,20H,1-2H2,3-4H3/b12-10+,13-7+.
What are the key properties of (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one?
(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one has a molecular weight of 333.23 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 171549472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).