(4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate

C57H52N6O12 — CID 59030029

IUPAC(4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(Nc3nc(Nc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4)nc(Nc4ccc(C(=O)Oc5ccc(C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C57H52N6O12/c1-4-50(64)71-36-8-6-34-69-45-26-14-40(15-27-45)53(67)74-48-30-20-43(21-31-48)59-56-61-55(58-42-18-12-39(13-19-42)52(66)73-47-24-10-38(3)11-25-47)62-57(63-56)60-44-22-32-49(33-23-44)75-54(68)41-16-28-46(29-17-41)70-35-7-9-37-72-51(65)5-2/h4-5,10-33H,1-2,6-9,34-37H2,3H3,(H3,58,59,60,61,62,63)
InChIKeyATDCYXAGFQQJHV-UHFFFAOYSA-N
MW1013.07 g/mol
LogP10.84
Rot. Bonds26

About (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate

(4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 59030029) has the molecular formula C57H52N6O12 and a molecular weight of 1013.07 g/mol. Its IUPAC name is (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID59030029
Molecular FormulaC57H52N6O12
Molecular Weight1013.07 g/mol
Exact Mass1012.36
IUPAC Name(4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(Nc3nc(Nc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4)nc(Nc4ccc(C(=O)Oc5ccc(C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C57H52N6O12/c1-4-50(64)71-36-8-6-34-69-45-26-14-40(15-27-45)53(67)74-48-30-20-43(21-31-48)59-56-61-55(58-42-18-12-39(13-19-42)52(66)73-47-24-10-38(3)11-25-47)62-57(63-56)60-44-22-32-49(33-23-44)75-54(68)41-16-28-46(29-17-41)70-35-7-9-37-72-51(65)5-2/h4-5,10-33H,1-2,6-9,34-37H2,3H3,(H3,58,59,60,61,62,63)
InChIKeyATDCYXAGFQQJHV-UHFFFAOYSA-N
XLogP10.84
TPSA224.72 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.07
LogP ≤ 510.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 59030029) is (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(Nc3nc(Nc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)cc4)nc(Nc4ccc(C(=O)Oc5ccc(C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ATDCYXAGFQQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N6O12/c1-4-50(64)71-36-8-6-34-69-45-26-14-40(15-27-45)53(67)74-48-30-20-43(21-31-48)59-56-61-55(58-42-18-12-39(13-19-42)52(66)73-47-24-10-38(3)11-25-47)62-57(63-56)60-44-22-32-49(33-23-44)75-54(68)41-16-28-46(29-17-41)70-35-7-9-37-72-51(65)5-2/h4-5,10-33H,1-2,6-9,34-37H2,3H3,(H3,58,59,60,61,62,63).
What are the key properties of (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate?
(4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1013.07 g/mol, XLogP of 10.84, 26 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[[4,6-bis[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyanilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 59030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).