(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one

C30H24ClNO3 — CID 102413091

IUPAC(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H24ClNO3/c1-21(22-17-19-26(31)20-18-22)28(33)32-27(23-11-5-2-6-12-23)30(35-29(32)34,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21,27H,1H3/t21-,27-/m0/s1
InChIKeyJMZBBSLTUJMWTD-IDISGSTGSA-N
MW481.98 g/mol
LogP7.11
Rot. Bonds5

About (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one (PubChem CID 102413091) has the molecular formula C30H24ClNO3 and a molecular weight of 481.98 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
PubChem CID102413091
Molecular FormulaC30H24ClNO3
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC Name(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H24ClNO3/c1-21(22-17-19-26(31)20-18-22)28(33)32-27(23-11-5-2-6-12-23)30(35-29(32)34,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21,27H,1H3/t21-,27-/m0/s1
InChIKeyJMZBBSLTUJMWTD-IDISGSTGSA-N
XLogP7.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-[(Z,2R)-4-methoxy-2-methylbut-3-enoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 132557266
(4R)-4-methyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-1,3-oxazolidin-2-one
CID 10501109
(4R)-3-benzyl-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 10763812
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(4R)-4,5,5-triphenyl-3-[(E)-4-phenylmethoxybut-2-enoyl]-1,3-oxazolidin-2-one
CID 102292332
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096
(4S)-3-[(2S)-2-(methoxymethoxy)-2-phenylacetyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893991
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 159791502
3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102166389
2-(4-chlorophenyl)-N-(2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 118555124

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one (CID 102413091) is (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
The InChIKey is JMZBBSLTUJMWTD-IDISGSTGSA-N. The full InChI is InChI=1S/C30H24ClNO3/c1-21(22-17-19-26(31)20-18-22)28(33)32-27(23-11-5-2-6-12-23)30(35-29(32)34,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21,27H,1H3/t21-,27-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one has a molecular weight of 481.98 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-(4-chlorophenyl)propanoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102413091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).