methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate

C26H27N3O4 — CID 146659112

IUPACmethyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H27N3O4/c1-16(2)32-20-10-6-18(7-11-20)22-15-25-24(14-23(22)26(30)31-5)27-28-29(25)19-8-12-21(13-9-19)33-17(3)4/h6-17H,1-5H3
InChIKeyAZYFBCANAVISJH-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.45
Rot. Bonds7

About methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate

methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate (PubChem CID 146659112) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate
PubChem CID146659112
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namemethyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H27N3O4/c1-16(2)32-20-10-6-18(7-11-20)22-15-25-24(14-23(22)26(30)31-5)27-28-29(25)19-8-12-21(13-9-19)33-17(3)4/h6-17H,1-5H3
InChIKeyAZYFBCANAVISJH-UHFFFAOYSA-N
XLogP5.45
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methyl-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
CID 134179259
1,6-Bis(4-propan-2-yloxyphenyl)benzotriazole
CID 134179628
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
CID 44591641
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-6-carboxylic acid
CID 44591642
1-(3-Hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166629298
1-(5,5,8,8-Tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid
CID 166632940
1-[(4-Methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
CID 10334012
(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24970961
2,3-Bis(4-ethoxyphenyl)quinoxaline-6-carboxylic acid
CID 4369937
3-(4-Ethoxyphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115925
5-Fluoro-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
CID 146659120
7-Fluoro-1,6-bis(4-propan-2-yloxyphenyl)benzotriazole
CID 146659134

Frequently Asked Questions

What is the IUPAC name of methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate?
The IUPAC name of methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate (CID 146659112) is methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate?
The canonical SMILES for methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate is COC(=O)c1cc2nnn(-c3ccc(OC(C)C)cc3)c2cc1-c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate?
The InChIKey is AZYFBCANAVISJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16(2)32-20-10-6-18(7-11-20)22-15-25-24(14-23(22)26(30)31-5)27-28-29(25)19-8-12-21(13-9-19)33-17(3)4/h6-17H,1-5H3.
What are the key properties of methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate?
methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 146659112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).