(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one

C31H35NO4 — CID 134841597

IUPAC(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
SMILESCCC(CC)O[C@H](CO)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C31H35NO4/c1-3-26(4-2)35-28(22-33)30-27(21-20-23-14-8-5-9-15-23)32(31(34)36-30)29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,26-30,33H,3-4,22H2,1-2H3/b21-20+/t27-,28+,30-/m0/s1
InChIKeyVBEOHNBILMHXLA-OKBRUBOKSA-N
MW485.62 g/mol
LogP6.24
Rot. Bonds11

About (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one

(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one (PubChem CID 134841597) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
PubChem CID134841597
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
SMILESCCC(CC)O[C@H](CO)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C31H35NO4/c1-3-26(4-2)35-28(22-33)30-27(21-20-23-14-8-5-9-15-23)32(31(34)36-30)29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,26-30,33H,3-4,22H2,1-2H3/b21-20+/t27-,28+,30-/m0/s1
InChIKeyVBEOHNBILMHXLA-OKBRUBOKSA-N
XLogP6.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
CID 71713801
(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
CID 71713802
(5S)-5-(Hydroxymethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone
CID 728617
3-Benzyl-8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19887468
(R)-4-[(1S,2S)-2-Dibenzylamino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 68561796
tert-butyl 4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68561800
(4R)-4-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 140107052
tert-butyl (2S,4S)-2-[(1S)-1-hydroxypropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11324262
[(4S,5E,7E)-4-(dibenzylamino)-8-phenylocta-5,7-dienyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11827784
(4R)-3-[(1R,2R)-2-hydroxy-1-methoxypropyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12154935
(4R)-3-[(1S,2R)-2-hydroxy-1-methoxypropyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12154936
(4S,5S)-3-benzyl-5-(hydroxymethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 16720392

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one (CID 134841597) is (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one is CCC(CC)O[C@H](CO)[C@H]1OC(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one?
The InChIKey is VBEOHNBILMHXLA-OKBRUBOKSA-N. The full InChI is InChI=1S/C31H35NO4/c1-3-26(4-2)35-28(22-33)30-27(21-20-23-14-8-5-9-15-23)32(31(34)36-30)29(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,26-30,33H,3-4,22H2,1-2H3/b21-20+/t27-,28+,30-/m0/s1.
What are the key properties of (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one?
(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one has a molecular weight of 485.62 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134841597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).