[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C59H58N6O16 — CID 136930189

IUPAC[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC=CC(=O)OCCNC(=O)OCC(COC(=O)NCCOC(=O)C=C)(COC(=O)NCCOC(=O)C=C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C59H58N6O16/c1-5-49(67)74-31-28-60-56(71)78-36-59(37-79-57(72)61-29-32-75-50(68)6-2,38-80-58(73)62-30-33-76-51(69)7-3)35-77-55(70)39(4)81-46-26-27-47(48(66)34-46)54-64-52(44-22-18-42(19-23-44)40-14-10-8-11-15-40)63-53(65-54)45-24-20-43(21-25-45)41-16-12-9-13-17-41/h5-27,34,39,66H,1-3,28-33,35-38H2,4H3,(H,60,71)(H,61,72)(H,62,73)
InChIKeyWJJURLPTARZQNQ-UHFFFAOYSA-N
MW1107.14 g/mol
LogP7.58
Rot. Bonds28

About [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 136930189) has the molecular formula C59H58N6O16 and a molecular weight of 1107.14 g/mol. Its IUPAC name is [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

Compound Name[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
PubChem CID136930189
Molecular FormulaC59H58N6O16
Molecular Weight1107.14 g/mol
Exact Mass1106.39
IUPAC Name[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC=CC(=O)OCCNC(=O)OCC(COC(=O)NCCOC(=O)C=C)(COC(=O)NCCOC(=O)C=C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C59H58N6O16/c1-5-49(67)74-31-28-60-56(71)78-36-59(37-79-57(72)61-29-32-75-50(68)6-2,38-80-58(73)62-30-33-76-51(69)7-3)35-77-55(70)39(4)81-46-26-27-47(48(66)34-46)54-64-52(44-22-18-42(19-23-44)40-14-10-8-11-15-40)63-53(65-54)45-24-20-43(21-25-45)41-16-12-9-13-17-41/h5-27,34,39,66H,1-3,28-33,35-38H2,4H3,(H,60,71)(H,61,72)(H,62,73)
InChIKeyWJJURLPTARZQNQ-UHFFFAOYSA-N
XLogP7.58
TPSA288.32 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.14
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate 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 [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The IUPAC name of [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 136930189) is [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.
What is the SMILES notation for [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The canonical SMILES for [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is C=CC(=O)OCCNC(=O)OCC(COC(=O)NCCOC(=O)C=C)(COC(=O)NCCOC(=O)C=C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The InChIKey is WJJURLPTARZQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N6O16/c1-5-49(67)74-31-28-60-56(71)78-36-59(37-79-57(72)61-29-32-75-50(68)6-2,38-80-58(73)62-30-33-76-51(69)7-3)35-77-55(70)39(4)81-46-26-27-47(48(66)34-46)54-64-52(44-22-18-42(19-23-44)40-14-10-8-11-15-40)63-53(65-54)45-24-20-43(21-25-45)41-16-12-9-13-17-41/h5-27,34,39,66H,1-3,28-33,35-38H2,4H3,(H,60,71)(H,61,72)(H,62,73).
What are the key properties of [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 1107.14 g/mol, XLogP of 7.58, 28 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 136930189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).