(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one

C35H32INO4 — CID 143568224

IUPAC(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(C)CC(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cc(OCc2ccccc2)cc(-c2ccc(I)cc2)c1
InChIInChI=1S/C35H32INO4/c1-24(2)17-33(34(38)37-31(23-41-35(37)39)18-25-9-5-3-6-10-25)29-19-28(27-13-15-30(36)16-14-27)20-32(21-29)40-22-26-11-7-4-8-12-26/h3-16,19-21,31,33H,1,17-18,22-23H2,2H3/t31-,33?/m0/s1
InChIKeyHTPLVXSSHSPOSO-MOJIJOCKSA-N
MW657.55 g/mol
LogP8.18
Rot. Bonds10

About (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 143568224) has the molecular formula C35H32INO4 and a molecular weight of 657.55 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID143568224
Molecular FormulaC35H32INO4
Molecular Weight657.55 g/mol
Exact Mass657.14
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(C)CC(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cc(OCc2ccccc2)cc(-c2ccc(I)cc2)c1
InChIInChI=1S/C35H32INO4/c1-24(2)17-33(34(38)37-31(23-41-35(37)39)18-25-9-5-3-6-10-25)29-19-28(27-13-15-30(36)16-14-27)20-32(21-29)40-22-26-11-7-4-8-12-26/h3-16,19-21,31,33H,1,17-18,22-23H2,2H3/t31-,33?/m0/s1
InChIKeyHTPLVXSSHSPOSO-MOJIJOCKSA-N
XLogP8.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.55
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 66698264
4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one
CID 67266529
(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
CID 91171300
4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
CID 87353998
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-4-benzyl-3-[2-(4-iodophenyl)acetyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2-(4-iodophenyl)-3-(5-methyl-6-phenylmethoxypyrimidin-4-yl)propanoyl]-1,3-oxazolidin-2-one
CID 157308428
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-3-[(2S,3R)-2,4-dimethyl-3-trimethylsilyloxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 53470469
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one (CID 143568224) is (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one is C=C(C)CC(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cc(OCc2ccccc2)cc(-c2ccc(I)cc2)c1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is HTPLVXSSHSPOSO-MOJIJOCKSA-N. The full InChI is InChI=1S/C35H32INO4/c1-24(2)17-33(34(38)37-31(23-41-35(37)39)18-25-9-5-3-6-10-25)29-19-28(27-13-15-30(36)16-14-27)20-32(21-29)40-22-26-11-7-4-8-12-26/h3-16,19-21,31,33H,1,17-18,22-23H2,2H3/t31-,33?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 657.55 g/mol, XLogP of 8.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143568224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).