(4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one

C33H45NO5 — CID 11663794

IUPAC(4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@H](CCCCCCCCCC)OCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C33H45NO5/c1-3-5-6-7-8-9-10-17-22-31(30(4-2)37-24-28-20-15-12-16-21-28)38-26-32(35)34-29(25-39-33(34)36)23-27-18-13-11-14-19-27/h4,11-16,18-21,29-31H,2-3,5-10,17,22-26H2,1H3/t29-,30-,31+/m1/s1
InChIKeySLZBQHSQITYRDS-OLUZHXLYSA-N
MW535.73 g/mol
LogP7.26
Rot. Bonds19

About (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one (PubChem CID 11663794) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one
PubChem CID11663794
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Name(4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](OCc1ccccc1)[C@H](CCCCCCCCCC)OCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C33H45NO5/c1-3-5-6-7-8-9-10-17-22-31(30(4-2)37-24-28-20-15-12-16-21-28)38-26-32(35)34-29(25-39-33(34)36)23-27-18-13-11-14-19-27/h4,11-16,18-21,29-31H,2-3,5-10,17,22-26H2,1H3/t29-,30-,31+/m1/s1
InChIKeySLZBQHSQITYRDS-OLUZHXLYSA-N
XLogP7.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
4-Cyclohexyl-6-phenylmorpholine-2,3-dione
CID 216183
Mlv 3076
CID 128596
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-cis)-
CID 13713344
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4S-trans)-
CID 13713346
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-trans)-
CID 13713348
COX inhibitor, 8
CID 11021865
2-Carboxymethoxymethyl-pyrrolidine-1-carboxylic acid benzyl ester
CID 23316617
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
(2S,5R,8S,11R,14S,17R,20S,23R)-7,11,13,19-tetramethyl-2,8,14,20-tetrakis(2-methylpropyl)-5,17-diphenyl-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[21.2.1]hexacosane-3,6,9,12,15,18,21,26-octone
CID 44305276
cyclo[N(Me)Leu-D-OAla-N(Me)Leu-D-OPhg-Pro-D-OAla-N(Me)Leu-D-OPhg]
CID 44305403

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one (CID 11663794) is (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one is C=C[C@@H](OCc1ccccc1)[C@H](CCCCCCCCCC)OCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one?
The InChIKey is SLZBQHSQITYRDS-OLUZHXLYSA-N. The full InChI is InChI=1S/C33H45NO5/c1-3-5-6-7-8-9-10-17-22-31(30(4-2)37-24-28-20-15-12-16-21-28)38-26-32(35)34-29(25-39-33(34)36)23-27-18-13-11-14-19-27/h4,11-16,18-21,29-31H,2-3,5-10,17,22-26H2,1H3/t29-,30-,31+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one has a molecular weight of 535.73 g/mol, XLogP of 7.26, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[2-[(3R,4S)-3-phenylmethoxytetradec-1-en-4-yl]oxyacetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11663794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).