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

C27H32N2O5 — CID 139911573

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCCCCCOc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H32N2O5/c1-4-5-9-16-32-21-14-12-20(13-15-21)22-18-23(34-28-22)25(30)29-24(27(2,3)33-26(29)31)17-19-10-7-6-8-11-19/h6-8,10-15,23-24H,4-5,9,16-18H2,1-3H3/t23-,24-/m0/s1
InChIKeyIUMBQFSGKNBVKU-ZEQRLZLVSA-N
MW464.56 g/mol
LogP5.12
Rot. Bonds9

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

(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 139911573) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-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-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
PubChem CID139911573
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
SMILESCCCCCOc1ccc(C2=NO[C@H](C(=O)N3C(=O)OC(C)(C)[C@@H]3Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H32N2O5/c1-4-5-9-16-32-21-14-12-20(13-15-21)22-18-23(34-28-22)25(30)29-24(27(2,3)33-26(29)31)17-19-10-7-6-8-11-19/h6-8,10-15,23-24H,4-5,9,16-18H2,1-3H3/t23-,24-/m0/s1
InChIKeyIUMBQFSGKNBVKU-ZEQRLZLVSA-N
XLogP5.12
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(3-propan-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 139911587
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
CID 25231962
2-(4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)hexyl-phenylmethoxyazanium
CID 22894176
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
benzyl 3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 14998593
3-[4-(difluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863005
1-pentoxy-4-phenylbenzene
CID 7021155
3-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4,4-di(propan-2-yl)-1,3-oxazolidin-2-one
CID 139947559

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-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-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one (CID 139911573) is (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-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-pentoxyphenyl)-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-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is CCCCCOc1ccc(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-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is IUMBQFSGKNBVKU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-5-9-16-32-21-14-12-20(13-15-21)22-18-23(34-28-22)25(30)29-24(27(2,3)33-26(29)31)17-19-10-7-6-8-11-19/h6-8,10-15,23-24H,4-5,9,16-18H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 464.56 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-pentoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139911573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).