(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

C30H38N2O4 — CID 139911571

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H38N2O4/c1-4-5-6-7-8-10-13-22-16-18-24(19-17-22)25-21-26(36-31-25)28(33)32-27(30(2,3)35-29(32)34)20-23-14-11-9-12-15-23/h9,11-12,14-19,26-27H,4-8,10,13,20-21H2,1-3H3/t26-,27-/m0/s1
InChIKeyYFQADQVOKPLPNY-SVBPBHIXSA-N
MW490.64 g/mol
LogP6.45
Rot. Bonds11

About (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139911571) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID139911571
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCCc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1
InChIInChI=1S/C30H38N2O4/c1-4-5-6-7-8-10-13-22-16-18-24(19-17-22)25-21-26(36-31-25)28(33)32-27(30(2,3)35-29(32)34)20-23-14-11-9-12-15-23/h9,11-12,14-19,26-27H,4-8,10,13,20-21H2,1-3H3/t26-,27-/m0/s1
InChIKeyYFQADQVOKPLPNY-SVBPBHIXSA-N
XLogP6.45
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10171601
4,4-Diethyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10236800
(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 15537175
(4S)-3-[(5E)-5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 46932815
(4S)-3-[(5E)-5-(4-fluorophenyl)-5-hydroxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 57389612
3-[5-(4-Fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 75242276
3-[5-(4-Fluorophenyl)-5-hydroxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 76534540
(4S)-3-[(5Z)-5-(4-fluorophenyl)-5-hydroxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88532524
(4S)-3-[(5Z)-5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 88555386
(4S)-3-[5-(4-fluorophenyl)-5-methoxyiminopentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 123534943
(4S)-4-benzyl-3-[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911581
(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 139911622

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 139911571) is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CCCCCCCCc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is YFQADQVOKPLPNY-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-5-6-7-8-10-13-22-16-18-24(19-17-22)25-21-26(36-31-25)28(33)32-27(30(2,3)35-29(32)34)20-23-14-11-9-12-15-23/h9,11-12,14-19,26-27H,4-8,10,13,20-21H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 490.64 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-octylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139911571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).