2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate

C36H33N3O9 — CID 89491265

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCn1c(=O)n(CCOC(=O)C=Cc2ccccc2)c(=O)n(CCOC(=O)C=Cc2ccccc2)c1=O
InChIInChI=1S/C36H33N3O9/c40-31(19-16-28-10-4-1-5-11-28)46-25-22-37-34(43)38(23-26-47-32(41)20-17-29-12-6-2-7-13-29)36(45)39(35(37)44)24-27-48-33(42)21-18-30-14-8-3-9-15-30/h1-21H,22-27H2
InChIKeyPLKFIKFROJJOEY-UHFFFAOYSA-N
MW651.67 g/mol
LogP2.94
Rot. Bonds15

About 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate

2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate (PubChem CID 89491265) has the molecular formula C36H33N3O9 and a molecular weight of 651.67 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
PubChem CID89491265
Molecular FormulaC36H33N3O9
Molecular Weight651.67 g/mol
Exact Mass651.22
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OCCn1c(=O)n(CCOC(=O)C=Cc2ccccc2)c(=O)n(CCOC(=O)C=Cc2ccccc2)c1=O
InChIInChI=1S/C36H33N3O9/c40-31(19-16-28-10-4-1-5-11-28)46-25-22-37-34(43)38(23-26-47-32(41)20-17-29-12-6-2-7-13-29)36(45)39(35(37)44)24-27-48-33(42)21-18-30-14-8-3-9-15-30/h1-21H,22-27H2
InChIKeyPLKFIKFROJJOEY-UHFFFAOYSA-N
XLogP2.94
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3-phenylprop-2-enoate
CID 71964243
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate (CID 89491265) is 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OCCn1c(=O)n(CCOC(=O)C=Cc2ccccc2)c(=O)n(CCOC(=O)C=Cc2ccccc2)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate?
The InChIKey is PLKFIKFROJJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O9/c40-31(19-16-28-10-4-1-5-11-28)46-25-22-37-34(43)38(23-26-47-32(41)20-17-29-12-6-2-7-13-29)36(45)39(35(37)44)24-27-48-33(42)21-18-30-14-8-3-9-15-30/h1-21H,22-27H2.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate?
2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate has a molecular weight of 651.67 g/mol, XLogP of 2.94, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis[2-(3-phenylprop-2-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-phenylprop-2-enoate is sourced from PubChem (CID 89491265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).