[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C54H54N4O10 — CID 136930181

IUPAC[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCC(CC)(CC)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C54H54N4O10/c1-7-46(60)64-32-53(6,33-65-47(61)8-2)58-52(63)67-35-54(9-3,10-4)34-66-51(62)36(5)68-43-29-30-44(45(59)31-43)50-56-48(41-25-21-39(22-26-41)37-17-13-11-14-18-37)55-49(57-50)42-27-23-40(24-28-42)38-19-15-12-16-20-38/h7-8,11-31,36,59H,1-2,9-10,32-35H2,3-6H3,(H,58,63)
InChIKeyDACXKXYVXALALS-UHFFFAOYSA-N
MW919.04 g/mol
LogP9.97
Rot. Bonds21

About [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 136930181) has the molecular formula C54H54N4O10 and a molecular weight of 919.04 g/mol. Its IUPAC name is [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

Compound Name[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
PubChem CID136930181
Molecular FormulaC54H54N4O10
Molecular Weight919.04 g/mol
Exact Mass918.38
IUPAC Name[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCC(CC)(CC)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C54H54N4O10/c1-7-46(60)64-32-53(6,33-65-47(61)8-2)58-52(63)67-35-54(9-3,10-4)34-66-51(62)36(5)68-43-29-30-44(45(59)31-43)50-56-48(41-25-21-39(22-26-41)37-17-13-11-14-18-37)55-49(57-50)42-27-23-40(24-28-42)38-19-15-12-16-20-38/h7-8,11-31,36,59H,1-2,9-10,32-35H2,3-6H3,(H,58,63)
InChIKeyDACXKXYVXALALS-UHFFFAOYSA-N
XLogP9.97
TPSA185.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.04
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The IUPAC name of [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 136930181) is [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.
What is the SMILES notation for [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The canonical SMILES for [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCC(CC)(CC)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The InChIKey is DACXKXYVXALALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O10/c1-7-46(60)64-32-53(6,33-65-47(61)8-2)58-52(63)67-35-54(9-3,10-4)34-66-51(62)36(5)68-43-29-30-44(45(59)31-43)50-56-48(41-25-21-39(22-26-41)37-17-13-11-14-18-37)55-49(57-50)42-27-23-40(24-28-42)38-19-15-12-16-20-38/h7-8,11-31,36,59H,1-2,9-10,32-35H2,3-6H3,(H,58,63).
What are the key properties of [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 919.04 g/mol, XLogP of 9.97, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 136930181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).