methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate

C19H18O3 — CID 134846051

IUPACmethyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H](O)C#Cc1ccc(C)cc1
InChIInChI=1S/C19H18O3/c1-14-8-10-15(11-9-14)12-13-17(20)18(19(21)22-2)16-6-4-3-5-7-16/h3-11,17-18,20H,1-2H3/t17-,18-/m1/s1
InChIKeyMYQPMEQMDWBTNJ-QZTJIDSGSA-N
MW294.35 g/mol
LogP2.66
Rot. Bonds3

About methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate

methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate (PubChem CID 134846051) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
PubChem CID134846051
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Namemethyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H](O)C#Cc1ccc(C)cc1
InChIInChI=1S/C19H18O3/c1-14-8-10-15(11-9-14)12-13-17(20)18(19(21)22-2)16-6-4-3-5-7-16/h3-11,17-18,20H,1-2H3/t17-,18-/m1/s1
InChIKeyMYQPMEQMDWBTNJ-QZTJIDSGSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate (CID 134846051) is methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate is COC(=O)[C@H](c1ccccc1)[C@H](O)C#Cc1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate?
The InChIKey is MYQPMEQMDWBTNJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H18O3/c1-14-8-10-15(11-9-14)12-13-17(20)18(19(21)22-2)16-6-4-3-5-7-16/h3-11,17-18,20H,1-2H3/t17-,18-/m1/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate?
methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate has a molecular weight of 294.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-5-(4-methylphenyl)-2-phenylpent-4-ynoate is sourced from PubChem (CID 134846051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).