(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine

C26H27NOSe — CID 134985451

IUPAC(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
SMILESC=CCC(c1ccc(C)cc1)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H27NOSe/c1-3-10-24(21-17-15-20(2)16-18-21)27-26(22-11-6-4-7-12-22)25(19-28-27)29-23-13-8-5-9-14-23/h3-9,11-18,24-26H,1,10,19H2,2H3/t24?,25-,26+/m1/s1
InChIKeyFQHHJDDQBXWQFF-KBEVGPIXSA-N
MW448.47 g/mol
LogP5.42
Rot. Bonds7

About (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine

(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine (PubChem CID 134985451) has the molecular formula C26H27NOSe and a molecular weight of 448.47 g/mol. Its IUPAC name is (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
PubChem CID134985451
Molecular FormulaC26H27NOSe
Molecular Weight448.47 g/mol
Exact Mass449.13
IUPAC Name(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
SMILESC=CCC(c1ccc(C)cc1)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H27NOSe/c1-3-10-24(21-17-15-20(2)16-18-21)27-26(22-11-6-4-7-12-22)25(19-28-27)29-23-13-8-5-9-14-23/h3-9,11-18,24-26H,1,10,19H2,2H3/t24?,25-,26+/m1/s1
InChIKeyFQHHJDDQBXWQFF-KBEVGPIXSA-N
XLogP5.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R)-2,6-diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 704394
2-Methyl-2,6-diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 4367643
2,6-Diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 2729795
(3R,5R)-2-methyl-3-phenyl-5-prop-2-enyl-1,2-oxazolidine
CID 10420426
(3S,4S)-2-ethyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 10903692
(3S)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 11413758
(3S,4S)-3-phenyl-4-phenylselanyl-2-propan-2-yl-1,2-oxazolidine
CID 15758443
(3S,4S)-2-heptan-4-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 15758445
(3S,5S)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914315
(3S,5R)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914316
(3R,5S)-2-benzyl-3,5-diphenyl-1,2-oxazolidine
CID 10935970
(3R,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carbonitrile
CID 11065779

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The IUPAC name of (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine (CID 134985451) is (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine.
What is the SMILES notation for (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The canonical SMILES for (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine is C=CCC(c1ccc(C)cc1)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The InChIKey is FQHHJDDQBXWQFF-KBEVGPIXSA-N. The full InChI is InChI=1S/C26H27NOSe/c1-3-10-24(21-17-15-20(2)16-18-21)27-26(22-11-6-4-7-12-22)25(19-28-27)29-23-13-8-5-9-14-23/h3-9,11-18,24-26H,1,10,19H2,2H3/t24?,25-,26+/m1/s1.
What are the key properties of (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine has a molecular weight of 448.47 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine is sourced from PubChem (CID 134985451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).