(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one

C17H15NO3 — CID 149151138

IUPAC(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one
SMILESC[C@@](N=C=O)(OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-17(18-13-19,16(20)15-10-6-3-7-11-15)21-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3/t17-/m1/s1
InChIKeyQMFIYFXRMDVNLF-QGZVFWFLSA-N
MW281.31 g/mol
LogP3.14
Rot. Bonds6

About (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one

(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one (PubChem CID 149151138) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one
PubChem CID149151138
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one
SMILESC[C@@](N=C=O)(OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-17(18-13-19,16(20)15-10-6-3-7-11-15)21-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3/t17-/m1/s1
InChIKeyQMFIYFXRMDVNLF-QGZVFWFLSA-N
XLogP3.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Benzoin ethyl ether
CID 101778
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
CID 110912
Benzoin isobutyl ether
CID 90794
Ethanone, 2-butoxy-1,2-diphenyl-
CID 90793
2-(Benzyloxy)-1-phenylethan-1-one
CID 11253125
(2,2,2-Trifluoro-1-isocyanato-1-phenylethyl) benzoate
CID 13099449
2-(Benzyloxy)-1-phenylpropan-1-one
CID 21575173
Ethanone, 2-(hexyloxy)-1,2-diphenyl-
CID 90795
Ethanone, 2-[(2-ethylhexyl)oxy]-1,2-diphenyl-
CID 21155937
1-Oxo-1-phenylpropan-2-yl benzoate
CID 344906
ethyl (z)-N-benzoylbenzimidate
CID 13449778
Benzoin octyl ether
CID 14092839

Frequently Asked Questions

What is the IUPAC name of (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one?
The IUPAC name of (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one (CID 149151138) is (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one.
What is the SMILES notation for (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one?
The canonical SMILES for (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one is C[C@@](N=C=O)(OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one?
The InChIKey is QMFIYFXRMDVNLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15NO3/c1-17(18-13-19,16(20)15-10-6-3-7-11-15)21-12-14-8-4-2-5-9-14/h2-11H,12H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one?
(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one is sourced from PubChem (CID 149151138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).