2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate

C48H51N3O15 — CID 157116649

IUPAC2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Cc1cccc(-n2c(=O)n(-c3cccc(CC(=O)OCCOC(=O)C(=C)C)c3C)c(=O)n(-c3cccc(CC(=O)OCCOC(=O)C(=C)C)c3C)c2=O)c1C
InChIInChI=1S/C48H51N3O15/c1-28(2)43(55)64-22-19-61-40(52)25-34-13-10-16-37(31(34)7)49-46(58)50(38-17-11-14-35(32(38)8)26-41(53)62-20-23-65-44(56)29(3)4)48(60)51(47(49)59)39-18-12-15-36(33(39)9)27-42(54)63-21-24-66-45(57)30(5)6/h10-18H,1,3,5,19-27H2,2,4,6-9H3
InChIKeyCZXWIQKPOBXTCF-UHFFFAOYSA-N
MW909.94 g/mol
LogP3.68
Rot. Bonds21

About 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 157116649) has the molecular formula C48H51N3O15 and a molecular weight of 909.94 g/mol. Its IUPAC name is 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID157116649
Molecular FormulaC48H51N3O15
Molecular Weight909.94 g/mol
Exact Mass909.33
IUPAC Name2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Cc1cccc(-n2c(=O)n(-c3cccc(CC(=O)OCCOC(=O)C(=C)C)c3C)c(=O)n(-c3cccc(CC(=O)OCCOC(=O)C(=C)C)c3C)c2=O)c1C
InChIInChI=1S/C48H51N3O15/c1-28(2)43(55)64-22-19-61-40(52)25-34-13-10-16-37(31(34)7)49-46(58)50(38-17-11-14-35(32(38)8)26-41(53)62-20-23-65-44(56)29(3)4)48(60)51(47(49)59)39-18-12-15-36(33(39)9)27-42(54)63-21-24-66-45(57)30(5)6/h10-18H,1,3,5,19-27H2,2,4,6-9H3
InChIKeyCZXWIQKPOBXTCF-UHFFFAOYSA-N
XLogP3.68
TPSA223.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.94
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate (CID 157116649) is 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)Cc1cccc(-n2c(=O)n(-c3cccc(CC(=O)OCCOC(=O)C(=C)C)c3C)c(=O)n(-c3cccc(CC(=O)OCCOC(=O)C(=C)C)c3C)c2=O)c1C.
What is the InChIKey of 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is CZXWIQKPOBXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N3O15/c1-28(2)43(55)64-22-19-61-40(52)25-34-13-10-16-37(31(34)7)49-46(58)50(38-17-11-14-35(32(38)8)26-41(53)62-20-23-65-44(56)29(3)4)48(60)51(47(49)59)39-18-12-15-36(33(39)9)27-42(54)63-21-24-66-45(57)30(5)6/h10-18H,1,3,5,19-27H2,2,4,6-9H3.
What are the key properties of 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 909.94 g/mol, XLogP of 3.68, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3,5-bis[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 157116649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).