4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one

C26H33BClNO5 — CID 90914164

IUPAC4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one
SMILESCCOB(OC(CC)C(C)C)c1ccc(CC(=O)N2C(=O)OCC2Cc2ccccc2)cc1Cl
InChIInChI=1S/C26H33BClNO5/c1-5-24(18(3)4)34-27(33-6-2)22-13-12-20(15-23(22)28)16-25(30)29-21(17-32-26(29)31)14-19-10-8-7-9-11-19/h7-13,15,18,21,24H,5-6,14,16-17H2,1-4H3
InChIKeyVGWKYRJCXUJLQV-UHFFFAOYSA-N
MW485.82 g/mol
LogP4.66
Rot. Bonds11

About 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 90914164) has the molecular formula C26H33BClNO5 and a molecular weight of 485.82 g/mol. Its IUPAC name is 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one
PubChem CID90914164
Molecular FormulaC26H33BClNO5
Molecular Weight485.82 g/mol
Exact Mass485.21
IUPAC Name4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one
SMILESCCOB(OC(CC)C(C)C)c1ccc(CC(=O)N2C(=O)OCC2Cc2ccccc2)cc1Cl
InChIInChI=1S/C26H33BClNO5/c1-5-24(18(3)4)34-27(33-6-2)22-13-12-20(15-23(22)28)16-25(30)29-21(17-32-26(29)31)14-19-10-8-7-9-11-19/h7-13,15,18,21,24H,5-6,14,16-17H2,1-4H3
InChIKeyVGWKYRJCXUJLQV-UHFFFAOYSA-N
XLogP4.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 59580359
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
(4S)-3-[2-(3-benzoylphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15935410
N-[5-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-2-methoxyphenyl]-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 69308487
(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one (CID 90914164) is 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one is CCOB(OC(CC)C(C)C)c1ccc(CC(=O)N2C(=O)OCC2Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is VGWKYRJCXUJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BClNO5/c1-5-24(18(3)4)34-27(33-6-2)22-13-12-20(15-23(22)28)16-25(30)29-21(17-32-26(29)31)14-19-10-8-7-9-11-19/h7-13,15,18,21,24H,5-6,14,16-17H2,1-4H3.
What are the key properties of 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 485.82 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[3-chloro-4-[ethoxy(2-methylpentan-3-yloxy)boranyl]phenyl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90914164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).