1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid

C25H25N3O4 — CID 146659135

IUPAC1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc2C(=O)O)nnn3-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H25N3O4/c1-15(2)31-19-9-5-17(6-10-19)21-14-24-23(13-22(21)25(29)30)26-27-28(24)18-7-11-20(12-8-18)32-16(3)4/h5-16H,1-4H3,(H,29,30)
InChIKeyBENBXQBGALFKST-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.36
Rot. Bonds7

About 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid

1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid (PubChem CID 146659135) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid
PubChem CID146659135
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc2C(=O)O)nnn3-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H25N3O4/c1-15(2)31-19-9-5-17(6-10-19)21-14-24-23(13-22(21)25(29)30)26-27-28(24)18-7-11-20(12-8-18)32-16(3)4/h5-16H,1-4H3,(H,29,30)
InChIKeyBENBXQBGALFKST-UHFFFAOYSA-N
XLogP5.36
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid (CID 146659135) is 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid is CC(C)Oc1ccc(-c2cc3c(cc2C(=O)O)nnn3-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is BENBXQBGALFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15(2)31-19-9-5-17(6-10-19)21-14-24-23(13-22(21)25(29)30)26-27-28(24)18-7-11-20(12-8-18)32-16(3)4/h5-16H,1-4H3,(H,29,30).
What are the key properties of 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid?
1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-propan-2-yloxyphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 146659135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).