propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate

C27H28FN2O3P — CID 132528044

IUPACpropan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(F)cc1
InChIInChI=1S/C27H28FN2O3P/c1-20(2)33-25(31)26(3)27(4,21-15-17-22(28)18-16-21)30(19-29-26)34(32,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20H,1-4H3/t26-,27-/m0/s1
InChIKeyGCZGDTZBVOQNSL-SVBPBHIXSA-N
MW478.50 g/mol
LogP5.02
Rot. Bonds6

About propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate

propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate (PubChem CID 132528044) has the molecular formula C27H28FN2O3P and a molecular weight of 478.50 g/mol. Its IUPAC name is propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate
PubChem CID132528044
Molecular FormulaC27H28FN2O3P
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Namepropan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(F)cc1
InChIInChI=1S/C27H28FN2O3P/c1-20(2)33-25(31)26(3)27(4,21-15-17-22(28)18-16-21)30(19-29-26)34(32,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20H,1-4H3/t26-,27-/m0/s1
InChIKeyGCZGDTZBVOQNSL-SVBPBHIXSA-N
XLogP5.02
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-butan-2-yl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23629833
methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 23629883
methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
CID 23629885
methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23630035
methyl 5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 23630037
methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
CID 23630107
methyl 3-benzyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
CID 68703280
methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate
CID 68703739
methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 68705229
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
CID 68705743
methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68706555

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate?
The IUPAC name of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate (CID 132528044) is propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate is CC(C)OC(=O)[C@]1(C)N=CN(P(=O)(c2ccccc2)c2ccccc2)[C@@]1(C)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate?
The InChIKey is GCZGDTZBVOQNSL-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H28FN2O3P/c1-20(2)33-25(31)26(3)27(4,21-15-17-22(28)18-16-21)30(19-29-26)34(32,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-20H,1-4H3/t26-,27-/m0/s1.
What are the key properties of propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate?
propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5S)-1-diphenylphosphoryl-5-(4-fluorophenyl)-4,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 132528044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).