2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate

C91H113Cl2N15O7 — CID 54137684

IUPAC2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate
SMILESCCCCCCCCCCCCc1cc(C)cc(N2Nc3ccccc3N2)c1O.CCCCCCCCOC(=O)CCc1cc(C)c(O)c(N2Nc3ccc(Cl)cc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccc(Cl)cc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccccc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccccc3N2)c1
InChIInChI=1S/C25H37N3O.C24H32ClN3O3.C14H14ClN3O.2C14H15N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28;1-3-4-5-6-7-8-13-31-23(29)12-9-18-14-17(2)24(30)22(15-18)28-26-20-11-10-19(25)16-21(20)27-28;1-8-5-9(2)14(19)13(6-8)18-16-11-4-3-10(15)7-12(11)17-18;2*1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16-17/h13-14,16-19,26-27,29H,3-12,15H2,1-2H3;10-11,14-16,26-27,30H,3-9,12-13H2,1-2H3;3-7,16-17,19H,1-2H3;2*3-8,15-16,18H,1-2H3
InChIKeyNYWBFMGUFOFEQS-UHFFFAOYSA-N
MW1599.91 g/mol
LogP23.90
Rot. Bonds26

About 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate

2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate (PubChem CID 54137684) has the molecular formula C91H113Cl2N15O7 and a molecular weight of 1599.91 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate.

Molecular Properties

Compound Name2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate
PubChem CID54137684
Molecular FormulaC91H113Cl2N15O7
Molecular Weight1599.91 g/mol
Exact Mass1597.83
IUPAC Name2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate
SMILESCCCCCCCCCCCCc1cc(C)cc(N2Nc3ccccc3N2)c1O.CCCCCCCCOC(=O)CCc1cc(C)c(O)c(N2Nc3ccc(Cl)cc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccc(Cl)cc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccccc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccccc3N2)c1
InChIInChI=1S/C25H37N3O.C24H32ClN3O3.C14H14ClN3O.2C14H15N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28;1-3-4-5-6-7-8-13-31-23(29)12-9-18-14-17(2)24(30)22(15-18)28-26-20-11-10-19(25)16-21(20)27-28;1-8-5-9(2)14(19)13(6-8)18-16-11-4-3-10(15)7-12(11)17-18;2*1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16-17/h13-14,16-19,26-27,29H,3-12,15H2,1-2H3;10-11,14-16,26-27,30H,3-9,12-13H2,1-2H3;3-7,16-17,19H,1-2H3;2*3-8,15-16,18H,1-2H3
InChIKeyNYWBFMGUFOFEQS-UHFFFAOYSA-N
XLogP23.90
TPSA263.95 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.91
LogP ≤ 523.90
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate with MolForge

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Related Compounds

2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
2-aminoethyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 175386643
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
butyl 3-(4-chlorophenyl)propanoate
CID 24808099

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate?
The IUPAC name of 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate (CID 54137684) is 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate.
What is the SMILES notation for 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate?
The canonical SMILES for 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate is CCCCCCCCCCCCc1cc(C)cc(N2Nc3ccccc3N2)c1O.CCCCCCCCOC(=O)CCc1cc(C)c(O)c(N2Nc3ccc(Cl)cc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccc(Cl)cc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccccc3N2)c1.Cc1cc(C)c(O)c(N2Nc3ccccc3N2)c1.
What is the InChIKey of 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate?
The InChIKey is NYWBFMGUFOFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O.C24H32ClN3O3.C14H14ClN3O.2C14H15N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28;1-3-4-5-6-7-8-13-31-23(29)12-9-18-14-17(2)24(30)22(15-18)28-26-20-11-10-19(25)16-21(20)27-28;1-8-5-9(2)14(19)13(6-8)18-16-11-4-3-10(15)7-12(11)17-18;2*1-9-7-10(2)14(18)13(8-9)17-15-11-5-3-4-6-12(11)16-17/h13-14,16-19,26-27,29H,3-12,15H2,1-2H3;10-11,14-16,26-27,30H,3-9,12-13H2,1-2H3;3-7,16-17,19H,1-2H3;2*3-8,15-16,18H,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate?
2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate has a molecular weight of 1599.91 g/mol, XLogP of 23.90, 26 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol;bis(2-(1,3-dihydrobenzotriazol-2-yl)-4,6-dimethylphenol);2-(1,3-dihydrobenzotriazol-2-yl)-6-dodecyl-4-methylphenol;octyl 3-[3-(5-chloro-1,3-dihydrobenzotriazol-2-yl)-4-hydroxy-5-methylphenyl]propanoate is sourced from PubChem (CID 54137684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).