[2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone

C33H32ClN3O2 — CID 151210266

IUPAC[2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone
SMILESCC(C)(C)c1cc(-n2nc3ccc(Cl)c(-c4ccccc4C(=O)c4ccccc4)c3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H32ClN3O2/c1-32(2,3)21-18-24(33(4,5)6)31(39)27(19-21)37-35-26-17-16-25(34)28(29(26)36-37)22-14-10-11-15-23(22)30(38)20-12-8-7-9-13-20/h7-19,39H,1-6H3
InChIKeyNKCVYEVKUSRVAQ-UHFFFAOYSA-N
MW538.09 g/mol
LogP8.27
Rot. Bonds4

About [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone

[2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone (PubChem CID 151210266) has the molecular formula C33H32ClN3O2 and a molecular weight of 538.09 g/mol. Its IUPAC name is [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone
PubChem CID151210266
Molecular FormulaC33H32ClN3O2
Molecular Weight538.09 g/mol
Exact Mass537.22
IUPAC Name[2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone
SMILESCC(C)(C)c1cc(-n2nc3ccc(Cl)c(-c4ccccc4C(=O)c4ccccc4)c3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H32ClN3O2/c1-32(2,3)21-18-24(33(4,5)6)31(39)27(19-21)37-35-26-17-16-25(34)28(29(26)36-37)22-14-10-11-15-23(22)30(38)20-12-8-7-9-13-20/h7-19,39H,1-6H3
InChIKeyNKCVYEVKUSRVAQ-UHFFFAOYSA-N
XLogP8.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone (CID 151210266) is [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone is CC(C)(C)c1cc(-n2nc3ccc(Cl)c(-c4ccccc4C(=O)c4ccccc4)c3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is NKCVYEVKUSRVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O2/c1-32(2,3)21-18-24(33(4,5)6)31(39)27(19-21)37-35-26-17-16-25(34)28(29(26)36-37)22-14-10-11-15-23(22)30(38)20-12-8-7-9-13-20/h7-19,39H,1-6H3.
What are the key properties of [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone?
[2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 538.09 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 151210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).