(4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate

C28H28N4O2 — CID 20769851

IUPAC(4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCCc1nc(CCC)nc(Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C28H28N4O2/c1-3-8-25-30-26(9-4-2)32-28(31-25)29-23-16-12-22(13-17-23)27(33)34-24-18-14-21(15-19-24)20-10-6-5-7-11-20/h5-7,10-19H,3-4,8-9H2,1-2H3,(H,29,30,31,32)
InChIKeyFONSMZMODZSRIV-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.41
Rot. Bonds9

About (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate

(4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 20769851) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID20769851
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCCc1nc(CCC)nc(Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C28H28N4O2/c1-3-8-25-30-26(9-4-2)32-28(31-25)29-23-16-12-22(13-17-23)27(33)34-24-18-14-21(15-19-24)20-10-6-5-7-11-20/h5-7,10-19H,3-4,8-9H2,1-2H3,(H,29,30,31,32)
InChIKeyFONSMZMODZSRIV-UHFFFAOYSA-N
XLogP6.41
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)benzoic acid
CID 54586993
4-[[4-Phenyl-6-[2-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 172456379
US10946019, Example 32
CID 140936874
Methyl 4-(4-(4-(but-3-enyloxy)benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoate
CID 67073984
Methyl 4-(4-(4-(allyloxy)benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoate
CID 67074750
Ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 67074810
Tert-butyl 4-[[4-[[1-[4-(3-bromopropoxy)phenyl]cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 67285134
Methyl 4-[[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzoate
CID 141359161
Methyl 4-[[4-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoate
CID 141359206
Bis(1,1,2,2,3,3-hexafluoro-5-(2,2,3,3,4,4-hexafluorobutoxy)pentane);(4-phenylphenyl) 4-[[4-[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-6-[(3,4-difluorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 160026483
ethyl (E)-3-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
CID 163213644
ethyl (E)-3-[4-[[4-(4-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoate
CID 163213652

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate (CID 20769851) is (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate is CCCc1nc(CCC)nc(Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)n1.
What is the InChIKey of (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is FONSMZMODZSRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-3-8-25-30-26(9-4-2)32-28(31-25)29-23-16-12-22(13-17-23)27(33)34-24-18-14-21(15-19-24)20-10-6-5-7-11-20/h5-7,10-19H,3-4,8-9H2,1-2H3,(H,29,30,31,32).
What are the key properties of (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate?
(4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 452.56 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 20769851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).