(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one

C28H38BNO4 — CID 10050025

IUPAC(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCB(CCCC)O/C(=C\[C@@H](C)c1ccc(OC)cc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C28H38BNO4/c1-5-7-18-29(19-8-6-2)34-27(20-22(3)23-14-16-25(32-4)17-15-23)30-26(21-33-28(30)31)24-12-10-9-11-13-24/h9-17,20,22,26H,5-8,18-19,21H2,1-4H3/b27-20-/t22-,26-/m1/s1
InChIKeyXCXCPXIAAXMWLT-RLXDMTHXSA-N
MW463.43 g/mol
LogP7.44
Rot. Bonds13

About (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 10050025) has the molecular formula C28H38BNO4 and a molecular weight of 463.43 g/mol. Its IUPAC name is (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID10050025
Molecular FormulaC28H38BNO4
Molecular Weight463.43 g/mol
Exact Mass463.29
IUPAC Name(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCB(CCCC)O/C(=C\[C@@H](C)c1ccc(OC)cc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C28H38BNO4/c1-5-7-18-29(19-8-6-2)34-27(20-22(3)23-14-16-25(32-4)17-15-23)30-26(21-33-28(30)31)24-12-10-9-11-13-24/h9-17,20,22,26H,5-8,18-19,21H2,1-4H3/b27-20-/t22-,26-/m1/s1
InChIKeyXCXCPXIAAXMWLT-RLXDMTHXSA-N
XLogP7.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4R)-3-[2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135238850
(4S)-3-[(2S,3S)-2-azido-3-(4-methoxyphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 99946142
imino-[3-(4-methoxyphenyl)-1-oxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butan-2-yl]iminoazanium
CID 126957979
(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
(4S)-3-[(3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102004114
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4R)-3-[(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 155019869

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one (CID 10050025) is (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one is CCCCB(CCCC)O/C(=C\[C@@H](C)c1ccc(OC)cc1)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is XCXCPXIAAXMWLT-RLXDMTHXSA-N. The full InChI is InChI=1S/C28H38BNO4/c1-5-7-18-29(19-8-6-2)34-27(20-22(3)23-14-16-25(32-4)17-15-23)30-26(21-33-28(30)31)24-12-10-9-11-13-24/h9-17,20,22,26H,5-8,18-19,21H2,1-4H3/b27-20-/t22-,26-/m1/s1.
What are the key properties of (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 463.43 g/mol, XLogP of 7.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(Z,3R)-1-dibutylboranyloxy-3-(4-methoxyphenyl)but-1-enyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10050025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).