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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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).