4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone

C44H52N4O8 — CID 100991495

IUPAC4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone
SMILESCc1cccc(N2CCOCCN(c3cccc(C)c3)C(=O)COCC(=O)N(c3cccc(C)c3)CCOCCN(c3cccc(C)c3)C(=O)COCC2=O)c1
InChIInChI=1S/C44H52N4O8/c1-33-9-5-13-37(25-33)45-17-21-53-22-18-46(38-14-6-10-34(2)26-38)43(51)31-56-32-44(52)48(40-16-8-12-36(4)28-40)20-24-54-23-19-47(39-15-7-11-35(3)27-39)42(50)30-55-29-41(45)49/h5-16,25-28H,17-24,29-32H2,1-4H3
InChIKeyVFAOILMETSPKAQ-UHFFFAOYSA-N
MW764.92 g/mol
LogP5.43
Rot. Bonds4

About 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone

4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone (PubChem CID 100991495) has the molecular formula C44H52N4O8 and a molecular weight of 764.92 g/mol. Its IUPAC name is 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone.

Molecular Properties

Compound Name4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone
PubChem CID100991495
Molecular FormulaC44H52N4O8
Molecular Weight764.92 g/mol
Exact Mass764.38
IUPAC Name4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone
SMILESCc1cccc(N2CCOCCN(c3cccc(C)c3)C(=O)COCC(=O)N(c3cccc(C)c3)CCOCCN(c3cccc(C)c3)C(=O)COCC2=O)c1
InChIInChI=1S/C44H52N4O8/c1-33-9-5-13-37(25-33)45-17-21-53-22-18-46(38-14-6-10-34(2)26-38)43(51)31-56-32-44(52)48(40-16-8-12-36(4)28-40)20-24-54-23-19-47(39-15-7-11-35(3)27-39)42(50)30-55-29-41(45)49/h5-16,25-28H,17-24,29-32H2,1-4H3
InChIKeyVFAOILMETSPKAQ-UHFFFAOYSA-N
XLogP5.43
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.92
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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methyl 3-(3-oxomorpholin-4-yl)benzoate
CID 165482126
1-(3-methylphenyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]methanesulfonamide
CID 110363643
4-[3-(2-methylprop-2-enoxy)phenyl]morpholin-3-one
CID 165482189
4-(4-bromo-3,5-dimethylphenyl)morpholin-3-one
CID 66816624
4-(2-fluoro-4-methylphenyl)morpholin-3-one
CID 58845389
6-(aminomethyl)-6-methyl-4-(3-methylphenyl)morpholin-3-one
CID 115068016
[(2S)-2-morpholin-4-ylpropyl] 3-(3-oxomorpholin-4-yl)benzoate
CID 167909828
4-(2-methoxy-4-methylphenyl)morpholin-3-one
CID 165482194
4-(3-amino-4-chlorophenyl)morpholin-3-one
CID 82512872
4-(3-acetyl-4-aminophenyl)morpholin-3-one
CID 53417687

Frequently Asked Questions

What is the IUPAC name of 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone?
The IUPAC name of 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone (CID 100991495) is 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone.
What is the SMILES notation for 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone?
The canonical SMILES for 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone is Cc1cccc(N2CCOCCN(c3cccc(C)c3)C(=O)COCC(=O)N(c3cccc(C)c3)CCOCCN(c3cccc(C)c3)C(=O)COCC2=O)c1.
What is the InChIKey of 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone?
The InChIKey is VFAOILMETSPKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O8/c1-33-9-5-13-37(25-33)45-17-21-53-22-18-46(38-14-6-10-34(2)26-38)43(51)31-56-32-44(52)48(40-16-8-12-36(4)28-40)20-24-54-23-19-47(39-15-7-11-35(3)27-39)42(50)30-55-29-41(45)49/h5-16,25-28H,17-24,29-32H2,1-4H3.
What are the key properties of 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone?
4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone has a molecular weight of 764.92 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,16,22-tetrakis(3-methylphenyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-3,11,15,23-tetrone is sourced from PubChem (CID 100991495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).