ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate

C21H20O3 — CID 134849604

IUPACethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate
SMILESC#C[C@H](c1ccccc1C)[C@@H](C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C21H20O3/c1-4-17(18-14-10-9-11-15(18)3)19(21(23)24-5-2)20(22)16-12-7-6-8-13-16/h1,6-14,17,19H,5H2,2-3H3/t17-,19-/m1/s1
InChIKeyFAEJPSVJJASNSV-IEBWSBKVSA-N
MW320.39 g/mol
LogP3.77
Rot. Bonds6

About ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate

ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate (PubChem CID 134849604) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate
PubChem CID134849604
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Nameethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate
SMILESC#C[C@H](c1ccccc1C)[C@@H](C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C21H20O3/c1-4-17(18-14-10-9-11-15(18)3)19(21(23)24-5-2)20(22)16-12-7-6-8-13-16/h1,6-14,17,19H,5H2,2-3H3/t17-,19-/m1/s1
InChIKeyFAEJPSVJJASNSV-IEBWSBKVSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione
CID 102532176
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
2-methoxy-2-(2-methylphenyl)-1-phenylethanone
CID 71321553
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate?
The IUPAC name of ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate (CID 134849604) is ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate.
What is the SMILES notation for ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate?
The canonical SMILES for ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate is C#C[C@H](c1ccccc1C)[C@@H](C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate?
The InChIKey is FAEJPSVJJASNSV-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H20O3/c1-4-17(18-14-10-9-11-15(18)3)19(21(23)24-5-2)20(22)16-12-7-6-8-13-16/h1,6-14,17,19H,5H2,2-3H3/t17-,19-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate?
ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate has a molecular weight of 320.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-benzoyl-3-(2-methylphenyl)pent-4-ynoate is sourced from PubChem (CID 134849604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).