[3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

C23H17Cl2N3O3 — CID 91054073

IUPAC[3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESCc1cccc(C(=O)C(Cn2nnc3ccccc32)OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H17Cl2N3O3/c1-14-5-4-6-15(11-14)22(29)21(13-28-20-8-3-2-7-19(20)26-27-28)31-23(30)17-10-9-16(24)12-18(17)25/h2-12,21H,13H2,1H3
InChIKeyZKNUUBJGCXSZHS-UHFFFAOYSA-N
MW454.31 g/mol
LogP5.16
Rot. Bonds6

About [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate

[3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (PubChem CID 91054073) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
PubChem CID91054073
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name[3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
SMILESCc1cccc(C(=O)C(Cn2nnc3ccccc32)OC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H17Cl2N3O3/c1-14-5-4-6-15(11-14)22(29)21(13-28-20-8-3-2-7-19(20)26-27-28)31-23(30)17-10-9-16(24)12-18(17)25/h2-12,21H,13H2,1H3
InChIKeyZKNUUBJGCXSZHS-UHFFFAOYSA-N
XLogP5.16
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate (CID 91054073) is [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is Cc1cccc(C(=O)C(Cn2nnc3ccccc32)OC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is ZKNUUBJGCXSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c1-14-5-4-6-15(11-14)22(29)21(13-28-20-8-3-2-7-19(20)26-27-28)31-23(30)17-10-9-16(24)12-18(17)25/h2-12,21H,13H2,1H3.
What are the key properties of [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate?
[3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 454.31 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzotriazol-1-yl)-1-(3-methylphenyl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 91054073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).