3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide

C21H26NO2P — CID 102375409

IUPAC3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESC=C[C@@H](C)CP1(=O)OCCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26NO2P/c1-3-18(2)17-25(23)22(15-10-16-24-25)21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h3-9,11-14,18,21H,1,10,15-17H2,2H3/t18-,25?/m1/s1
InChIKeyBVVDZGFTTFNXPO-YDONVPIESA-N
MW355.42 g/mol
LogP5.51
Rot. Bonds6

About 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide

3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide (PubChem CID 102375409) has the molecular formula C21H26NO2P and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide
PubChem CID102375409
Molecular FormulaC21H26NO2P
Molecular Weight355.42 g/mol
Exact Mass355.17
IUPAC Name3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESC=C[C@@H](C)CP1(=O)OCCCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26NO2P/c1-3-18(2)17-25(23)22(15-10-16-24-25)21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h3-9,11-14,18,21H,1,10,15-17H2,2H3/t18-,25?/m1/s1
InChIKeyBVVDZGFTTFNXPO-YDONVPIESA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide (CID 102375409) is 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide is C=C[C@@H](C)CP1(=O)OCCCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is BVVDZGFTTFNXPO-YDONVPIESA-N. The full InChI is InChI=1S/C21H26NO2P/c1-3-18(2)17-25(23)22(15-10-16-24-25)21(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h3-9,11-14,18,21H,1,10,15-17H2,2H3/t18-,25?/m1/s1.
What are the key properties of 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide?
3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 355.42 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-[(2R)-2-methylbut-3-enyl]-1,3,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 102375409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).