(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one

C19H17NO3 — CID 122222020

IUPAC(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C#CN2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C19H17NO3/c1-22-18-9-7-15(8-10-18)11-12-20-17(14-23-19(20)21)13-16-5-3-2-4-6-16/h2-10,17H,13-14H2,1H3/t17-/m1/s1
InChIKeyWLCXFXDMARNDMM-QGZVFWFLSA-N
MW307.35 g/mol
LogP3.07
Rot. Bonds3

About (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one (PubChem CID 122222020) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one
PubChem CID122222020
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C#CN2C(=O)OC[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C19H17NO3/c1-22-18-9-7-15(8-10-18)11-12-20-17(14-23-19(20)21)13-16-5-3-2-4-6-16/h2-10,17H,13-14H2,1H3/t17-/m1/s1
InChIKeyWLCXFXDMARNDMM-QGZVFWFLSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[2-(4-fluorophenyl)ethynyl]-1,3-oxazolidin-2-one
CID 134841751
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4S)-4-benzyl-3-tert-butylsulfanyl-1,3-oxazolidin-2-one
CID 15668312
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4R)-4-benzyl-3-[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69073753
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-propyl-1,3-oxazolidin-2-one
CID 155294169
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 134583905
[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate
CID 102175288
(4S)-4-benzyl-3-prop-2-ynoyl-1,3-oxazolidin-2-one
CID 135041190
(4S)-3-(2-chloropropanoyl)-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 139669353

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one (CID 122222020) is (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one is COc1ccc(C#CN2C(=O)OC[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one?
The InChIKey is WLCXFXDMARNDMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17NO3/c1-22-18-9-7-15(8-10-18)11-12-20-17(14-23-19(20)21)13-16-5-3-2-4-6-16/h2-10,17H,13-14H2,1H3/t17-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one has a molecular weight of 307.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 122222020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).