(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one

C19H17BrO2 — CID 139185571

IUPAC(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one
SMILESC#C[C@H](c1ccc(OC)cc1)[C@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrO2/c1-4-18(14-7-11-17(22-3)12-8-14)13(2)19(21)15-5-9-16(20)10-6-15/h1,5-13,18H,2-3H3/t13-,18-/m0/s1
InChIKeyIUBQDPPGVOHNTO-UGSOOPFHSA-N
MW357.25 g/mol
LogP4.69
Rot. Bonds5

About (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one

(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one (PubChem CID 139185571) has the molecular formula C19H17BrO2 and a molecular weight of 357.25 g/mol. Its IUPAC name is (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one.

Molecular Properties

Compound Name(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one
PubChem CID139185571
Molecular FormulaC19H17BrO2
Molecular Weight357.25 g/mol
Exact Mass356.04
IUPAC Name(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one
SMILESC#C[C@H](c1ccc(OC)cc1)[C@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrO2/c1-4-18(14-7-11-17(22-3)12-8-14)13(2)19(21)15-5-9-16(20)10-6-15/h1,5-13,18H,2-3H3/t13-,18-/m0/s1
InChIKeyIUBQDPPGVOHNTO-UGSOOPFHSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
3-(4-bromophenyl)-2-(4-methoxyphenyl)-3-oxopropanal
CID 16742886
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2S,3R)-1-(4-methoxyphenyl)-2,3-dimethylpent-4-en-1-one
CID 132529754
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one?
The IUPAC name of (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one (CID 139185571) is (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one.
What is the SMILES notation for (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one?
The canonical SMILES for (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one is C#C[C@H](c1ccc(OC)cc1)[C@H](C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one?
The InChIKey is IUBQDPPGVOHNTO-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H17BrO2/c1-4-18(14-7-11-17(22-3)12-8-14)13(2)19(21)15-5-9-16(20)10-6-15/h1,5-13,18H,2-3H3/t13-,18-/m0/s1.
What are the key properties of (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one?
(2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one has a molecular weight of 357.25 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-2-methylpent-4-yn-1-one is sourced from PubChem (CID 139185571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).