ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate

C31H25BrF3O3P — CID 102346319

IUPACethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate
SMILESCCOC(=O)C1=CP(c2ccccc2)(c2ccccc2)(c2ccccc2)OC1(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C31H25BrF3O3P/c1-2-37-29(36)28-22-39(25-12-6-3-7-13-25,26-14-8-4-9-15-26,27-16-10-5-11-17-27)38-30(28,31(33,34)35)23-18-20-24(32)21-19-23/h3-22H,2H2,1H3
InChIKeyIWXKKXZMANMGKN-UHFFFAOYSA-N
MW613.41 g/mol
LogP7.13
Rot. Bonds6

About ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate

ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate (PubChem CID 102346319) has the molecular formula C31H25BrF3O3P and a molecular weight of 613.41 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate
PubChem CID102346319
Molecular FormulaC31H25BrF3O3P
Molecular Weight613.41 g/mol
Exact Mass612.07
IUPAC Nameethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate
SMILESCCOC(=O)C1=CP(c2ccccc2)(c2ccccc2)(c2ccccc2)OC1(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C31H25BrF3O3P/c1-2-37-29(36)28-22-39(25-12-6-3-7-13-25,26-14-8-4-9-15-26,27-16-10-5-11-17-27)38-30(28,31(33,34)35)23-18-20-24(32)21-19-23/h3-22H,2H2,1H3
InChIKeyIWXKKXZMANMGKN-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.41
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-(4-bromophenyl)-4-(trifluoromethyl)oxete-2,3-dicarboxylate
CID 102107633
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-ethyl-2-(trifluoromethyl)chromene-3-carboxylate
CID 151697551
ethyl 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylate
CID 91654866
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936
ethyl 4-[dimethyl(phenyl)silyl]benzoate
CID 86233969
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate (CID 102346319) is ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate is CCOC(=O)C1=CP(c2ccccc2)(c2ccccc2)(c2ccccc2)OC1(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate?
The InChIKey is IWXKKXZMANMGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrF3O3P/c1-2-37-29(36)28-22-39(25-12-6-3-7-13-25,26-14-8-4-9-15-26,27-16-10-5-11-17-27)38-30(28,31(33,34)35)23-18-20-24(32)21-19-23/h3-22H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate?
ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate has a molecular weight of 613.41 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-2,2,2-triphenyl-5-(trifluoromethyl)-1,2λ5-oxaphosphole-4-carboxylate is sourced from PubChem (CID 102346319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).