tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate

C29H37BrO8 — CID 140540570

IUPACtert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
SMILESCCOC(=O)CCCOc1cccc(COc2cc(Br)cc(C(=O)OC(C)(C)C)c2)c1CCC(=O)OCC
InChIInChI=1S/C29H37BrO8/c1-6-34-26(31)12-9-15-36-25-11-8-10-20(24(25)13-14-27(32)35-7-2)19-37-23-17-21(16-22(30)18-23)28(33)38-29(3,4)5/h8,10-11,16-18H,6-7,9,12-15,19H2,1-5H3
InChIKeyLTLPIKNNYXRXOA-UHFFFAOYSA-N
MW593.51 g/mol
LogP6.20
Rot. Bonds14

About tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate

tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate (PubChem CID 140540570) has the molecular formula C29H37BrO8 and a molecular weight of 593.51 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
PubChem CID140540570
Molecular FormulaC29H37BrO8
Molecular Weight593.51 g/mol
Exact Mass592.17
IUPAC Nametert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
SMILESCCOC(=O)CCCOc1cccc(COc2cc(Br)cc(C(=O)OC(C)(C)C)c2)c1CCC(=O)OCC
InChIInChI=1S/C29H37BrO8/c1-6-34-26(31)12-9-15-36-25-11-8-10-20(24(25)13-14-27(32)35-7-2)19-37-23-17-21(16-22(30)18-23)28(33)38-29(3,4)5/h8,10-11,16-18H,6-7,9,12-15,19H2,1-5H3
InChIKeyLTLPIKNNYXRXOA-UHFFFAOYSA-N
XLogP6.20
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate?
The IUPAC name of tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate (CID 140540570) is tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate.
What is the SMILES notation for tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate?
The canonical SMILES for tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate is CCOC(=O)CCCOc1cccc(COc2cc(Br)cc(C(=O)OC(C)(C)C)c2)c1CCC(=O)OCC.
What is the InChIKey of tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate?
The InChIKey is LTLPIKNNYXRXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrO8/c1-6-34-26(31)12-9-15-36-25-11-8-10-20(24(25)13-14-27(32)35-7-2)19-37-23-17-21(16-22(30)18-23)28(33)38-29(3,4)5/h8,10-11,16-18H,6-7,9,12-15,19H2,1-5H3.
What are the key properties of tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate?
tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate has a molecular weight of 593.51 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate is sourced from PubChem (CID 140540570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).