tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate

C22H34BrO7P — CID 25192105

IUPACtert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate
SMILESCCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(CCC1OCCO1)c1ccc(Br)cc1
InChIInChI=1S/C22H34BrO7P/c1-6-28-31(25,29-7-2)20(21(24)30-22(3,4)5)18(12-13-19-26-14-15-27-19)16-8-10-17(23)11-9-16/h8-11,18-20H,6-7,12-15H2,1-5H3
InChIKeyBKIVMQJHUCNOBU-UHFFFAOYSA-N
MW521.39 g/mol
LogP5.66
Rot. Bonds11

About tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate

tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate (PubChem CID 25192105) has the molecular formula C22H34BrO7P and a molecular weight of 521.39 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate
PubChem CID25192105
Molecular FormulaC22H34BrO7P
Molecular Weight521.39 g/mol
Exact Mass520.12
IUPAC Nametert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate
SMILESCCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(CCC1OCCO1)c1ccc(Br)cc1
InChIInChI=1S/C22H34BrO7P/c1-6-28-31(25,29-7-2)20(21(24)30-22(3,4)5)18(12-13-19-26-14-15-27-19)16-8-10-17(23)11-9-16/h8-11,18-20H,6-7,12-15H2,1-5H3
InChIKeyBKIVMQJHUCNOBU-UHFFFAOYSA-N
XLogP5.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate (CID 25192105) is tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate is CCOP(=O)(OCC)C(C(=O)OC(C)(C)C)C(CCC1OCCO1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate?
The InChIKey is BKIVMQJHUCNOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrO7P/c1-6-28-31(25,29-7-2)20(21(24)30-22(3,4)5)18(12-13-19-26-14-15-27-19)16-8-10-17(23)11-9-16/h8-11,18-20H,6-7,12-15H2,1-5H3.
What are the key properties of tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate?
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate has a molecular weight of 521.39 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphoryl-5-(1,3-dioxolan-2-yl)pentanoate is sourced from PubChem (CID 25192105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).