[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate

C32H31NO5 — CID 18380385

IUPAC[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate
SMILESCC(=O)OC(C(=O)N1C(Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C32H31NO5/c1-22(34)37-30(31(35)33-27(21-36-32(33,2)3)20-23-10-6-4-7-11-23)29-19-18-28(38-29)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-19,27,30H,20-21H2,1-3H3
InChIKeyMLQLNCYNGXVXER-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.42
Rot. Bonds7

About [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate

[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate (PubChem CID 18380385) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate
PubChem CID18380385
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Name[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate
SMILESCC(=O)OC(C(=O)N1C(Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C32H31NO5/c1-22(34)37-30(31(35)33-27(21-36-32(33,2)3)20-23-10-6-4-7-11-23)29-19-18-28(38-29)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-19,27,30H,20-21H2,1-3H3
InChIKeyMLQLNCYNGXVXER-UHFFFAOYSA-N
XLogP6.42
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate?
The IUPAC name of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate (CID 18380385) is [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate?
The canonical SMILES for [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate is CC(=O)OC(C(=O)N1C(Cc2ccccc2)COC1(C)C)c1ccc(-c2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate?
The InChIKey is MLQLNCYNGXVXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5/c1-22(34)37-30(31(35)33-27(21-36-32(33,2)3)20-23-10-6-4-7-11-23)29-19-18-28(38-29)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-19,27,30H,20-21H2,1-3H3.
What are the key properties of [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate?
[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate has a molecular weight of 509.60 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxo-1-[5-(4-phenylphenyl)furan-2-yl]ethyl] acetate is sourced from PubChem (CID 18380385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).