bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate

C39H48Cl2N4O7 — CID 175314985

IUPACbis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate
SMILESCON1CCC2(CC1)NC(=O)C=C2C(COC(=O)OCC(C1=CC(=O)NC12CCN(OC)CC2)c1c(C)cc(Cl)cc1C)c1c(C)cc(Cl)cc1C
InChIInChI=1S/C39H48Cl2N4O7/c1-23-15-27(40)16-24(2)35(23)29(31-19-33(46)42-38(31)7-11-44(49-5)12-8-38)21-51-37(48)52-22-30(36-25(3)17-28(41)18-26(36)4)32-20-34(47)43-39(32)9-13-45(50-6)14-10-39/h15-20,29-30H,7-14,21-22H2,1-6H3,(H,42,46)(H,43,47)
InChIKeyLWJAMHZERKJEFM-UHFFFAOYSA-N
MW755.74 g/mol
LogP6.15
Rot. Bonds10

About bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate

bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate (PubChem CID 175314985) has the molecular formula C39H48Cl2N4O7 and a molecular weight of 755.74 g/mol. Its IUPAC name is bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate
PubChem CID175314985
Molecular FormulaC39H48Cl2N4O7
Molecular Weight755.74 g/mol
Exact Mass754.29
IUPAC Namebis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate
SMILESCON1CCC2(CC1)NC(=O)C=C2C(COC(=O)OCC(C1=CC(=O)NC12CCN(OC)CC2)c1c(C)cc(Cl)cc1C)c1c(C)cc(Cl)cc1C
InChIInChI=1S/C39H48Cl2N4O7/c1-23-15-27(40)16-24(2)35(23)29(31-19-33(46)42-38(31)7-11-44(49-5)12-8-38)21-51-37(48)52-22-30(36-25(3)17-28(41)18-26(36)4)32-20-34(47)43-39(32)9-13-45(50-6)14-10-39/h15-20,29-30H,7-14,21-22H2,1-6H3,(H,42,46)(H,43,47)
InChIKeyLWJAMHZERKJEFM-UHFFFAOYSA-N
XLogP6.15
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.74
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate?
The IUPAC name of bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate (CID 175314985) is bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate.
What is the SMILES notation for bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate?
The canonical SMILES for bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate is CON1CCC2(CC1)NC(=O)C=C2C(COC(=O)OCC(C1=CC(=O)NC12CCN(OC)CC2)c1c(C)cc(Cl)cc1C)c1c(C)cc(Cl)cc1C.
What is the InChIKey of bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate?
The InChIKey is LWJAMHZERKJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48Cl2N4O7/c1-23-15-27(40)16-24(2)35(23)29(31-19-33(46)42-38(31)7-11-44(49-5)12-8-38)21-51-37(48)52-22-30(36-25(3)17-28(41)18-26(36)4)32-20-34(47)43-39(32)9-13-45(50-6)14-10-39/h15-20,29-30H,7-14,21-22H2,1-6H3,(H,42,46)(H,43,47).
What are the key properties of bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate?
bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate has a molecular weight of 755.74 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-chloro-2,6-dimethylphenyl)-2-(8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl)ethyl] carbonate is sourced from PubChem (CID 175314985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).