(1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol

C29H28NO2P — CID 134940856

IUPAC(1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol
SMILESC=CC(O)[C@H](c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28NO2P/c1-2-28(31)29(25-17-9-4-10-18-25)30(23-24-15-7-3-8-16-24)33(32,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h2-22,28-29,31H,1,23H2/t28?,29-/m0/s1
InChIKeyGLJSFRFOYSTUFX-XIJSCUBXSA-N
MW453.52 g/mol
LogP5.71
Rot. Bonds9

About (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol

(1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol (PubChem CID 134940856) has the molecular formula C29H28NO2P and a molecular weight of 453.52 g/mol. Its IUPAC name is (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol
PubChem CID134940856
Molecular FormulaC29H28NO2P
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC Name(1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol
SMILESC=CC(O)[C@H](c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28NO2P/c1-2-28(31)29(25-17-9-4-10-18-25)30(23-24-15-7-3-8-16-24)33(32,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h2-22,28-29,31H,1,23H2/t28?,29-/m0/s1
InChIKeyGLJSFRFOYSTUFX-XIJSCUBXSA-N
XLogP5.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
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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Related Compounds

(3R,4S,5R)-4-diphenylphosphorylhept-1-ene-3,5-diol
CID 10336740
(3S,4S)-4-(diphenylphosphorylamino)-5-methylhex-1-en-3-ol
CID 10520391
N-benzyl-1-phenyl-N-(1-phenylprop-2-enoxy)methanamine
CID 11209688
(2R,3S)-N,N-diethyl-2-methyl-3-phenylpent-4-enamide
CID 134922582
1,1-diphenylbut-3-en-2-ol
CID 88826241
N,N'-bis(diphenylphosphoryl)-N,N'-di(propan-2-yl)ethane-1,2-diamine
CID 24891588
(1S,2R)-2-[diphenylphosphoryl(methyl)amino]-1-phenylpropan-1-ol
CID 124555381
(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
CID 135032794
N-benzyl-N-ethyl-3-(3-hydroxyphenyl)-2-methylpent-4-enamide
CID 118204481
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
benzyl(ethenyl)carbamic acid
CID 22377754

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol?
The IUPAC name of (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol (CID 134940856) is (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol.
What is the SMILES notation for (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol?
The canonical SMILES for (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol is C=CC(O)[C@H](c1ccccc1)N(Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol?
The InChIKey is GLJSFRFOYSTUFX-XIJSCUBXSA-N. The full InChI is InChI=1S/C29H28NO2P/c1-2-28(31)29(25-17-9-4-10-18-25)30(23-24-15-7-3-8-16-24)33(32,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h2-22,28-29,31H,1,23H2/t28?,29-/m0/s1.
What are the key properties of (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol?
(1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol has a molecular weight of 453.52 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[benzyl(diphenylphosphoryl)amino]-1-phenylbut-3-en-2-ol is sourced from PubChem (CID 134940856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).