1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole

C27H23N3O2 — CID 45272512

IUPAC1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole
SMILESCOc1ccc(C(c2ccccc2)(c2cccc(OC)c2)n2nnc3ccccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-31-23-17-15-21(16-18-23)27(20-9-4-3-5-10-20,22-11-8-12-24(19-22)32-2)30-26-14-7-6-13-25(26)28-29-30/h3-19H,1-2H3
InChIKeyPSTJXZSMRNLUPJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.29
Rot. Bonds6

About 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole

1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole (PubChem CID 45272512) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole
PubChem CID45272512
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole
SMILESCOc1ccc(C(c2ccccc2)(c2cccc(OC)c2)n2nnc3ccccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-31-23-17-15-21(16-18-23)27(20-9-4-3-5-10-20,22-11-8-12-24(19-22)32-2)30-26-14-7-6-13-25(26)28-29-30/h3-19H,1-2H3
InChIKeyPSTJXZSMRNLUPJ-UHFFFAOYSA-N
XLogP5.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole?
The IUPAC name of 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole (CID 45272512) is 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole.
What is the SMILES notation for 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole?
The canonical SMILES for 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole is COc1ccc(C(c2ccccc2)(c2cccc(OC)c2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole?
The InChIKey is PSTJXZSMRNLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-31-23-17-15-21(16-18-23)27(20-9-4-3-5-10-20,22-11-8-12-24(19-22)32-2)30-26-14-7-6-13-25(26)28-29-30/h3-19H,1-2H3.
What are the key properties of 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole?
1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole has a molecular weight of 421.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethyl]benzotriazole is sourced from PubChem (CID 45272512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).