(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane

C33H33NO4 — CID 91171300

IUPAC(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
SMILESCC.O=C(Cc1cc(OCc2ccccc2)cc(-c2ccccc2)c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H27NO4.C2H6/c33-30(32-28(22-36-31(32)34)17-23-10-4-1-5-11-23)19-25-16-27(26-14-8-3-9-15-26)20-29(18-25)35-21-24-12-6-2-7-13-24;1-2/h1-16,18,20,28H,17,19,21-22H2;1-2H3/t28-;/m0./s1
InChIKeyKFQGHYVYGGFQCS-JCOPYZAKSA-N
MW507.63 g/mol
LogP7.09
Rot. Bonds8

About (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane

(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane (PubChem CID 91171300) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
PubChem CID91171300
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
SMILESCC.O=C(Cc1cc(OCc2ccccc2)cc(-c2ccccc2)c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C31H27NO4.C2H6/c33-30(32-28(22-36-31(32)34)17-23-10-4-1-5-11-23)19-25-16-27(26-14-8-3-9-15-26)20-29(18-25)35-21-24-12-6-2-7-13-24;1-2/h1-16,18,20,28H,17,19,21-22H2;1-2H3/t28-;/m0./s1
InChIKeyKFQGHYVYGGFQCS-JCOPYZAKSA-N
XLogP7.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 143568224
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722
(4S)-3-[2-(3-benzoylphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15935410
(4R)-4-benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 59580359
4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 66698264
benzyl (3S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-oxo-3-propan-2-ylpentanoate
CID 10764752
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane?
The IUPAC name of (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane (CID 91171300) is (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane.
What is the SMILES notation for (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane?
The canonical SMILES for (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane is CC.O=C(Cc1cc(OCc2ccccc2)cc(-c2ccccc2)c1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane?
The InChIKey is KFQGHYVYGGFQCS-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H27NO4.C2H6/c33-30(32-28(22-36-31(32)34)17-23-10-4-1-5-11-23)19-25-16-27(26-14-8-3-9-15-26)20-29(18-25)35-21-24-12-6-2-7-13-24;1-2/h1-16,18,20,28H,17,19,21-22H2;1-2H3/t28-;/m0./s1.
What are the key properties of (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane?
(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane has a molecular weight of 507.63 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane is sourced from PubChem (CID 91171300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).