3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C41H49Br2Cl2NO8 — CID 175582415

IUPAC3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(CC(Br)OCCOCCCCCCCl)cc2Oc2cc(CC(Br)OCCOCCCCCCCl)ccc21
InChIInChI=1S/C41H49Br2Cl2NO8/c42-37(51-21-19-49-17-7-3-1-5-15-44)25-28-9-13-32-35(23-28)53-36-24-29(26-38(43)52-22-20-50-18-8-4-2-6-16-45)10-14-33(36)41(32)34-27-30(39(46)47)11-12-31(34)40(48)54-41/h9-14,23-24,27,37-38H,1-8,15-22,25-26H2,(H2,46,47)
InChIKeyKJMKLDOGXLNDFN-UHFFFAOYSA-N
MW914.56 g/mol
LogP9.55
Rot. Bonds25

About 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 175582415) has the molecular formula C41H49Br2Cl2NO8 and a molecular weight of 914.56 g/mol. Its IUPAC name is 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID175582415
Molecular FormulaC41H49Br2Cl2NO8
Molecular Weight914.56 g/mol
Exact Mass911.12
IUPAC Name3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(CC(Br)OCCOCCCCCCCl)cc2Oc2cc(CC(Br)OCCOCCCCCCCl)ccc21
InChIInChI=1S/C41H49Br2Cl2NO8/c42-37(51-21-19-49-17-7-3-1-5-15-44)25-28-9-13-32-35(23-28)53-36-24-29(26-38(43)52-22-20-50-18-8-4-2-6-16-45)10-14-33(36)41(32)34-27-30(39(46)47)11-12-31(34)40(48)54-41/h9-14,23-24,27,37-38H,1-8,15-22,25-26H2,(H2,46,47)
InChIKeyKJMKLDOGXLNDFN-UHFFFAOYSA-N
XLogP9.55
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.56
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 175582415) is 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is NC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(CC(Br)OCCOCCCCCCCl)cc2Oc2cc(CC(Br)OCCOCCCCCCCl)ccc21.
What is the InChIKey of 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is KJMKLDOGXLNDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Br2Cl2NO8/c42-37(51-21-19-49-17-7-3-1-5-15-44)25-28-9-13-32-35(23-28)53-36-24-29(26-38(43)52-22-20-50-18-8-4-2-6-16-45)10-14-33(36)41(32)34-27-30(39(46)47)11-12-31(34)40(48)54-41/h9-14,23-24,27,37-38H,1-8,15-22,25-26H2,(H2,46,47).
What are the key properties of 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 914.56 g/mol, XLogP of 9.55, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 175582415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).