benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate

C26H16Cl2FN3O3 — CID 142716206

IUPACbenzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(OC(c2ccc(Cl)cc2)c2ccccc2Cl)c(F)c1
InChIInChI=1S/C26H16Cl2FN3O3/c27-18-12-9-16(10-13-18)25(19-5-1-2-6-20(19)28)34-24-14-11-17(15-21(24)29)26(33)35-32-23-8-4-3-7-22(23)30-31-32/h1-15,25H
InChIKeyXTBFTVWMRZRIBH-UHFFFAOYSA-N
MW508.34 g/mol
LogP6.31
Rot. Bonds6

About benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate

benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate (PubChem CID 142716206) has the molecular formula C26H16Cl2FN3O3 and a molecular weight of 508.34 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate
PubChem CID142716206
Molecular FormulaC26H16Cl2FN3O3
Molecular Weight508.34 g/mol
Exact Mass507.06
IUPAC Namebenzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(OC(c2ccc(Cl)cc2)c2ccccc2Cl)c(F)c1
InChIInChI=1S/C26H16Cl2FN3O3/c27-18-12-9-16(10-13-18)25(19-5-1-2-6-20(19)28)34-24-14-11-17(15-21(24)29)26(33)35-32-23-8-4-3-7-22(23)30-31-32/h1-15,25H
InChIKeyXTBFTVWMRZRIBH-UHFFFAOYSA-N
XLogP6.31
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate?
The IUPAC name of benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate (CID 142716206) is benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate?
The canonical SMILES for benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate is O=C(On1nnc2ccccc21)c1ccc(OC(c2ccc(Cl)cc2)c2ccccc2Cl)c(F)c1.
What is the InChIKey of benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate?
The InChIKey is XTBFTVWMRZRIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN3O3/c27-18-12-9-16(10-13-18)25(19-5-1-2-6-20(19)28)34-24-14-11-17(15-21(24)29)26(33)35-32-23-8-4-3-7-22(23)30-31-32/h1-15,25H.
What are the key properties of benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate?
benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate has a molecular weight of 508.34 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-3-fluorobenzoate is sourced from PubChem (CID 142716206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).