2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol

C47H67ClN6O4 — CID 160809690

IUPAC2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol
SMILESC.CC(CO)CCC(C)(C)C.Cc1cc(CCl)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(COCC(C)CCC(C)(C)C)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H31N3O2.C14H12ClN3O.C9H20O.CH4/c1-16(10-11-23(3,4)5)14-28-15-18-12-17(2)13-21(22(18)27)26-24-19-8-6-7-9-20(19)25-26;1-9-6-10(8-15)14(19)13(7-9)18-16-11-4-2-3-5-12(11)17-18;1-8(7-10)5-6-9(2,3)4;/h6-9,12-13,16,27H,10-11,14-15H2,1-5H3;2-7,19H,8H2,1H3;8,10H,5-7H2,1-4H3;1H4
InChIKeySEDPXJXQTPDWBU-UHFFFAOYSA-N
MW815.54 g/mol
LogP11.66
Rot. Bonds12

About 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol

2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol (PubChem CID 160809690) has the molecular formula C47H67ClN6O4 and a molecular weight of 815.54 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol
PubChem CID160809690
Molecular FormulaC47H67ClN6O4
Molecular Weight815.54 g/mol
Exact Mass814.49
IUPAC Name2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol
SMILESC.CC(CO)CCC(C)(C)C.Cc1cc(CCl)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(COCC(C)CCC(C)(C)C)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C23H31N3O2.C14H12ClN3O.C9H20O.CH4/c1-16(10-11-23(3,4)5)14-28-15-18-12-17(2)13-21(22(18)27)26-24-19-8-6-7-9-20(19)25-26;1-9-6-10(8-15)14(19)13(7-9)18-16-11-4-2-3-5-12(11)17-18;1-8(7-10)5-6-9(2,3)4;/h6-9,12-13,16,27H,10-11,14-15H2,1-5H3;2-7,19H,8H2,1H3;8,10H,5-7H2,1-4H3;1H4
InChIKeySEDPXJXQTPDWBU-UHFFFAOYSA-N
XLogP11.66
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.54
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol (CID 160809690) is 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol is C.CC(CO)CCC(C)(C)C.Cc1cc(CCl)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(COCC(C)CCC(C)(C)C)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol?
The InChIKey is SEDPXJXQTPDWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.C14H12ClN3O.C9H20O.CH4/c1-16(10-11-23(3,4)5)14-28-15-18-12-17(2)13-21(22(18)27)26-24-19-8-6-7-9-20(19)25-26;1-9-6-10(8-15)14(19)13(7-9)18-16-11-4-2-3-5-12(11)17-18;1-8(7-10)5-6-9(2,3)4;/h6-9,12-13,16,27H,10-11,14-15H2,1-5H3;2-7,19H,8H2,1H3;8,10H,5-7H2,1-4H3;1H4.
What are the key properties of 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol?
2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol has a molecular weight of 815.54 g/mol, XLogP of 11.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-(chloromethyl)-4-methylphenol;2-(benzotriazol-2-yl)-4-methyl-6-(2,5,5-trimethylhexoxymethyl)phenol;methane;2,5,5-trimethylhexan-1-ol is sourced from PubChem (CID 160809690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).