tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate

C20H32BrO5P — CID 102030596

IUPACtert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
SMILESCCCC(c1ccc(Br)cc1)C(C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C20H32BrO5P/c1-7-10-17(15-11-13-16(21)14-12-15)18(19(22)26-20(4,5)6)27(23,24-8-2)25-9-3/h11-14,17-18H,7-10H2,1-6H3
InChIKeyCOJRFFXBKWHFLK-UHFFFAOYSA-N
MW463.35 g/mol
LogP6.31
Rot. Bonds10

About tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate

tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate (PubChem CID 102030596) has the molecular formula C20H32BrO5P and a molecular weight of 463.35 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
PubChem CID102030596
Molecular FormulaC20H32BrO5P
Molecular Weight463.35 g/mol
Exact Mass462.12
IUPAC Nametert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
SMILESCCCC(c1ccc(Br)cc1)C(C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C20H32BrO5P/c1-7-10-17(15-11-13-16(21)14-12-15)18(19(22)26-20(4,5)6)27(23,24-8-2)25-9-3/h11-14,17-18H,7-10H2,1-6H3
InChIKeyCOJRFFXBKWHFLK-UHFFFAOYSA-N
XLogP6.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate
CID 25192105
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 174214416
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
tert-butyl 2-[(3-bromo-5-iodopyrazin-2-yl)amino]-2-diethoxyphosphorylacetate
CID 134205770
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
CID 116686938
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
tert-butyl 7-[diethoxyphosphoryl(fluoro)methyl]naphthalene-2-carboxylate
CID 169170830
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate (CID 102030596) is tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate is CCCC(c1ccc(Br)cc1)C(C(=O)OC(C)(C)C)P(=O)(OCC)OCC.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate?
The InChIKey is COJRFFXBKWHFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrO5P/c1-7-10-17(15-11-13-16(21)14-12-15)18(19(22)26-20(4,5)6)27(23,24-8-2)25-9-3/h11-14,17-18H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate?
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate has a molecular weight of 463.35 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate is sourced from PubChem (CID 102030596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).