(E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one

C17H11BrO — CID 122385866

IUPAC(E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one
SMILESO=C(/C=C/C#Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H11BrO/c18-16-12-6-5-11-15(16)17(19)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H/b13-7+
InChIKeyDUUCGBRCCNIVLY-NTUHNPAUSA-N
MW311.18 g/mol
LogP4.24
Rot. Bonds2

About (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one

(E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one (PubChem CID 122385866) has the molecular formula C17H11BrO and a molecular weight of 311.18 g/mol. Its IUPAC name is (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one
PubChem CID122385866
Molecular FormulaC17H11BrO
Molecular Weight311.18 g/mol
Exact Mass310.00
IUPAC Name(E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one
SMILESO=C(/C=C/C#Cc1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H11BrO/c18-16-12-6-5-11-15(16)17(19)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H/b13-7+
InChIKeyDUUCGBRCCNIVLY-NTUHNPAUSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-naphthalen-1-yl-5-phenylpent-2-en-4-yn-1-one
CID 122385874
(E)-N-methyl-5-phenylpent-2-en-4-ynamide
CID 166437906
1-[4-(dimethylamino)phenyl]-5-phenylpent-2-en-4-yn-1-one
CID 134824115
tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562
[(Z)-4-chlorobut-3-en-1-ynyl]benzene
CID 11126589
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CID 6160846
(2E)-1-(2-bromophenyl)-2-hydroxyiminoethanone
CID 87742582
(E)-1-(2-bromophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11623260
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115
S-(2-bromobenzoyl)sulfanyl 2-bromobenzenecarbothioate
CID 10071435
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
CID 139080207
(E)-1-(2-bromophenyl)-3-(2-trimethylsilylphenyl)prop-2-en-1-one
CID 153319984

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one?
The IUPAC name of (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one (CID 122385866) is (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one.
What is the SMILES notation for (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one?
The canonical SMILES for (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one is O=C(/C=C/C#Cc1ccccc1)c1ccccc1Br.
What is the InChIKey of (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one?
The InChIKey is DUUCGBRCCNIVLY-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11BrO/c18-16-12-6-5-11-15(16)17(19)13-7-4-10-14-8-2-1-3-9-14/h1-3,5-9,11-13H/b13-7+.
What are the key properties of (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one?
(E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one has a molecular weight of 311.18 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromophenyl)-5-phenylpent-2-en-4-yn-1-one is sourced from PubChem (CID 122385866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).