(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal

C17H15BrO2 — CID 174215908

IUPAC(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal
SMILESC/C(C=O)=C(/c1ccccc1)c1cc(C)cc(Br)c1O
InChIInChI=1S/C17H15BrO2/c1-11-8-14(17(20)15(18)9-11)16(12(2)10-19)13-6-4-3-5-7-13/h3-10,20H,1-2H3/b16-12+
InChIKeyWROUSKLINFURHS-FOWTUZBSSA-N
MW331.21 g/mol
LogP4.48
Rot. Bonds3

About (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal

(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal (PubChem CID 174215908) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal
PubChem CID174215908
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal
SMILESC/C(C=O)=C(/c1ccccc1)c1cc(C)cc(Br)c1O
InChIInChI=1S/C17H15BrO2/c1-11-8-14(17(20)15(18)9-11)16(12(2)10-19)13-6-4-3-5-7-13/h3-10,20H,1-2H3/b16-12+
InChIKeyWROUSKLINFURHS-FOWTUZBSSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-3-phenylbut-2-enal
CID 13359373
3-bromo-7-[(E)-1-bromoprop-1-en-2-yl]-2-hydroxy-5-methylcyclohepta-2,4,6-trien-1-one
CID 14616513
3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
CID 166111334
3-(3-bromo-2-hydroxy-5-methylphenyl)propanal
CID 166772839
(3-bromo-2-hydroxy-5-methylphenyl)-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 95034994
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
2-bromo-6-ethenyl-4-methylphenol
CID 177021092
3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide
CID 55939763
2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid
CID 102378890
3-bromo-2-(2-bromo-6-formyl-4-methylphenyl)-5-methylbenzaldehyde
CID 132603186
(2E,4E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-4-ethenyl-2-methylhepta-2,4,6-trien-1-one
CID 171549472
N-[1-(3,5-dibromo-2-hydroxyphenyl)ethylideneamino]benzamide
CID 137125205

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal?
The IUPAC name of (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal (CID 174215908) is (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal.
What is the SMILES notation for (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal?
The canonical SMILES for (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal is C/C(C=O)=C(/c1ccccc1)c1cc(C)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal?
The InChIKey is WROUSKLINFURHS-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-11-8-14(17(20)15(18)9-11)16(12(2)10-19)13-6-4-3-5-7-13/h3-10,20H,1-2H3/b16-12+.
What are the key properties of (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal?
(E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal has a molecular weight of 331.21 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methyl-3-phenylprop-2-enal is sourced from PubChem (CID 174215908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).