propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate

C18H18O4 — CID 102141390

IUPACpropan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate
SMILESCc1ccc(C#C[C@]2(C(=O)OC(C)C)CC(=O)C=CO2)cc1
InChIInChI=1S/C18H18O4/c1-13(2)22-17(20)18(12-16(19)9-11-21-18)10-8-15-6-4-14(3)5-7-15/h4-7,9,11,13H,12H2,1-3H3/t18-/m1/s1
InChIKeyIGCBQBTUYASQPV-GOSISDBHSA-N
MW298.34 g/mol
LogP2.54
Rot. Bonds2

About propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate

propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate (PubChem CID 102141390) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate
PubChem CID102141390
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namepropan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate
SMILESCc1ccc(C#C[C@]2(C(=O)OC(C)C)CC(=O)C=CO2)cc1
InChIInChI=1S/C18H18O4/c1-13(2)22-17(20)18(12-16(19)9-11-21-18)10-8-15-6-4-14(3)5-7-15/h4-7,9,11,13H,12H2,1-3H3/t18-/m1/s1
InChIKeyIGCBQBTUYASQPV-GOSISDBHSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate (CID 102141390) is propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate is Cc1ccc(C#C[C@]2(C(=O)OC(C)C)CC(=O)C=CO2)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is IGCBQBTUYASQPV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(2)22-17(20)18(12-16(19)9-11-21-18)10-8-15-6-4-14(3)5-7-15/h4-7,9,11,13H,12H2,1-3H3/t18-/m1/s1.
What are the key properties of propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate?
propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[2-(4-methylphenyl)ethynyl]-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 102141390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).