bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate

C50H60N2O12 — CID 140510984

IUPACbis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate
SMILESCN(CCOC(=O)C(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C50H60N2O12/c1-47(2,59)41(53)35-19-11-31(12-20-35)39(32-13-21-36(22-14-32)42(54)48(3,4)60)51(9)27-29-63-45(57)46(58)64-30-28-52(10)40(33-15-23-37(24-16-33)43(55)49(5,6)61)34-17-25-38(26-18-34)44(56)50(7,8)62/h11-26,39-40,59-62H,27-30H2,1-10H3
InChIKeySDNOKXPCZQGYLN-UHFFFAOYSA-N
MW881.03 g/mol
LogP5.33
Rot. Bonds20

About bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate

bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate (PubChem CID 140510984) has the molecular formula C50H60N2O12 and a molecular weight of 881.03 g/mol. Its IUPAC name is bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate.

Molecular Properties

Compound Namebis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate
PubChem CID140510984
Molecular FormulaC50H60N2O12
Molecular Weight881.03 g/mol
Exact Mass880.41
IUPAC Namebis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate
SMILESCN(CCOC(=O)C(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C50H60N2O12/c1-47(2,59)41(53)35-19-11-31(12-20-35)39(32-13-21-36(22-14-32)42(54)48(3,4)60)51(9)27-29-63-45(57)46(58)64-30-28-52(10)40(33-15-23-37(24-16-33)43(55)49(5,6)61)34-17-25-38(26-18-34)44(56)50(7,8)62/h11-26,39-40,59-62H,27-30H2,1-10H3
InChIKeySDNOKXPCZQGYLN-UHFFFAOYSA-N
XLogP5.33
TPSA208.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.03
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] decanedioate;dodecanedioic acid
CID 161460635
1-[4-[[ethyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69034883
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591
1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
1-[4-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69039598
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040052
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane
CID 142964351
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665

Frequently Asked Questions

What is the IUPAC name of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate?
The IUPAC name of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate (CID 140510984) is bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate.
What is the SMILES notation for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate?
The canonical SMILES for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate is CN(CCOC(=O)C(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate?
The InChIKey is SDNOKXPCZQGYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N2O12/c1-47(2,59)41(53)35-19-11-31(12-20-35)39(32-13-21-36(22-14-32)42(54)48(3,4)60)51(9)27-29-63-45(57)46(58)64-30-28-52(10)40(33-15-23-37(24-16-33)43(55)49(5,6)61)34-17-25-38(26-18-34)44(56)50(7,8)62/h11-26,39-40,59-62H,27-30H2,1-10H3.
What are the key properties of bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate?
bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate has a molecular weight of 881.03 g/mol, XLogP of 5.33, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate is sourced from PubChem (CID 140510984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).