2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol

C27H30ClN3O2 — CID 88766235

IUPAC2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
SMILESCC(C)(C)c1cc(Cc2ccc(O)c(-n3nc4ccc(Cl)cc4n3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H30ClN3O2/c1-26(2,3)19-12-17(13-20(25(19)33)27(4,5)6)11-16-7-10-24(32)23(14-16)31-29-21-9-8-18(28)15-22(21)30-31/h7-10,12-15,32-33H,11H2,1-6H3
InChIKeyJWPVOEOKEVUNMC-UHFFFAOYSA-N
MW464.01 g/mol
LogP6.67
Rot. Bonds3

About 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol

2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol (PubChem CID 88766235) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
PubChem CID88766235
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
SMILESCC(C)(C)c1cc(Cc2ccc(O)c(-n3nc4ccc(Cl)cc4n3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H30ClN3O2/c1-26(2,3)19-12-17(13-20(25(19)33)27(4,5)6)11-16-7-10-24(32)23(14-16)31-29-21-9-8-18(28)15-22(21)30-31/h7-10,12-15,32-33H,11H2,1-6H3
InChIKeyJWPVOEOKEVUNMC-UHFFFAOYSA-N
XLogP6.67
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tert_butyl_B(1)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
CID 3014188
2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol
CID 70631228
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2,3-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 19611890
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087
2-tert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 57193432
2,3-ditert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 22165805
2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol
CID 174785716

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol (CID 88766235) is 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol is CC(C)(C)c1cc(Cc2ccc(O)c(-n3nc4ccc(Cl)cc4n3)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol?
The InChIKey is JWPVOEOKEVUNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-26(2,3)19-12-17(13-20(25(19)33)27(4,5)6)11-16-7-10-24(32)23(14-16)31-29-21-9-8-18(28)15-22(21)30-31/h7-10,12-15,32-33H,11H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol?
2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol has a molecular weight of 464.01 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol is sourced from PubChem (CID 88766235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).