bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate

C24H34BrO5P — CID 157202616

IUPACbromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
SMILESBrCc1ccccc1.CCOP(=O)(OCC)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27O5P.C7H7Br/c1-6-20-23(19,21-7-2)15(16(18)22-17(3,4)5)13-14-11-9-8-10-12-14;8-6-7-4-2-1-3-5-7/h8-12,15H,6-7,13H2,1-5H3;1-5H,6H2
InChIKeyAQYYNPVJRDZMJF-UHFFFAOYSA-N
MW513.41 g/mol
LogP6.79
Rot. Bonds9

About bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate

bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate (PubChem CID 157202616) has the molecular formula C24H34BrO5P and a molecular weight of 513.41 g/mol. Its IUPAC name is bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate.

Molecular Properties

Compound Namebromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
PubChem CID157202616
Molecular FormulaC24H34BrO5P
Molecular Weight513.41 g/mol
Exact Mass512.13
IUPAC Namebromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
SMILESBrCc1ccccc1.CCOP(=O)(OCC)C(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27O5P.C7H7Br/c1-6-20-23(19,21-7-2)15(16(18)22-17(3,4)5)13-14-11-9-8-10-12-14;8-6-7-4-2-1-3-5-7/h8-12,15H,6-7,13H2,1-5H3;1-5H,6H2
InChIKeyAQYYNPVJRDZMJF-UHFFFAOYSA-N
XLogP6.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoate
CID 86600165
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
2-diethoxyphosphoryl-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 22036015
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate?
The IUPAC name of bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate (CID 157202616) is bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate.
What is the SMILES notation for bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate?
The canonical SMILES for bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate is BrCc1ccccc1.CCOP(=O)(OCC)C(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate?
The InChIKey is AQYYNPVJRDZMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O5P.C7H7Br/c1-6-20-23(19,21-7-2)15(16(18)22-17(3,4)5)13-14-11-9-8-10-12-14;8-6-7-4-2-1-3-5-7/h8-12,15H,6-7,13H2,1-5H3;1-5H,6H2.
What are the key properties of bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate?
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate has a molecular weight of 513.41 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate is sourced from PubChem (CID 157202616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).