[(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate

C23H24F3O6P — CID 23420747

IUPAC[(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate
SMILESC=CCOP(=O)(OCC=C)[C@@H](OC(=O)[C@@H](OC)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3O6P/c1-4-14-30-33(28,31-15-5-2)22(18-12-9-13-19(16-18)23(24,25)26)32-21(27)20(29-3)17-10-7-6-8-11-17/h4-13,16,20,22H,1-2,14-15H2,3H3/t20-,22+/m0/s1
InChIKeyLYQJJIAECMKXIF-RBBKRZOGSA-N
MW484.41 g/mol
LogP6.23
Rot. Bonds12

About [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate

[(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 23420747) has the molecular formula C23H24F3O6P and a molecular weight of 484.41 g/mol. Its IUPAC name is [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate
PubChem CID23420747
Molecular FormulaC23H24F3O6P
Molecular Weight484.41 g/mol
Exact Mass484.13
IUPAC Name[(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate
SMILESC=CCOP(=O)(OCC=C)[C@@H](OC(=O)[C@@H](OC)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3O6P/c1-4-14-30-33(28,31-15-5-2)22(18-12-9-13-19(16-18)23(24,25)26)32-21(27)20(29-3)17-10-7-6-8-11-17/h4-13,16,20,22H,1-2,14-15H2,3H3/t20-,22+/m0/s1
InChIKeyLYQJJIAECMKXIF-RBBKRZOGSA-N
XLogP6.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
4-amino-N-ethyl-3-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 120592804
N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
3-amino-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 119948966
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334

Frequently Asked Questions

What is the IUPAC name of [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate (CID 23420747) is [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate is C=CCOP(=O)(OCC=C)[C@@H](OC(=O)[C@@H](OC)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is LYQJJIAECMKXIF-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H24F3O6P/c1-4-14-30-33(28,31-15-5-2)22(18-12-9-13-19(16-18)23(24,25)26)32-21(27)20(29-3)17-10-7-6-8-11-17/h4-13,16,20,22H,1-2,14-15H2,3H3/t20-,22+/m0/s1.
What are the key properties of [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate?
[(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 484.41 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-bis(prop-2-enoxy)phosphoryl-[3-(trifluoromethyl)phenyl]methyl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 23420747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).