methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate

C22H18FN3O4 — CID 67226997

IUPACmethyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cccc2c1nnn2Cc1ccc(OC)cc1
InChIInChI=1S/C22H18FN3O4/c1-28-16-9-6-14(7-10-16)13-26-18-4-3-5-19(21(18)24-25-26)30-20-12-15(23)8-11-17(20)22(27)29-2/h3-12H,13H2,1-2H3
InChIKeyGUSCQDVNYNUBJI-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.21
Rot. Bonds6

About methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate

methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate (PubChem CID 67226997) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate
PubChem CID67226997
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Namemethyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cccc2c1nnn2Cc1ccc(OC)cc1
InChIInChI=1S/C22H18FN3O4/c1-28-16-9-6-14(7-10-16)13-26-18-4-3-5-19(21(18)24-25-26)30-20-12-15(23)8-11-17(20)22(27)29-2/h3-12H,13H2,1-2H3
InChIKeyGUSCQDVNYNUBJI-UHFFFAOYSA-N
XLogP4.21
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate?
The IUPAC name of methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate (CID 67226997) is methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate is COC(=O)c1ccc(F)cc1Oc1cccc2c1nnn2Cc1ccc(OC)cc1.
What is the InChIKey of methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate?
The InChIKey is GUSCQDVNYNUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-28-16-9-6-14(7-10-16)13-26-18-4-3-5-19(21(18)24-25-26)30-20-12-15(23)8-11-17(20)22(27)29-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate?
methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate has a molecular weight of 407.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[1-[(4-methoxyphenyl)methyl]benzotriazol-4-yl]oxybenzoate is sourced from PubChem (CID 67226997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).