methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate

C26H21F3N4O5 — CID 155517092

IUPACmethyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIInChI=1S/C26H21F3N4O5/c1-16(23(34)15-33-31-24(30-32-33)17-3-5-18(6-4-17)25(35)36-2)37-20-11-13-22(14-12-20)38-21-9-7-19(8-10-21)26(27,28)29/h3-14,16H,15H2,1-2H3
InChIKeySULUDXZULHYRDX-UHFFFAOYSA-N
MW526.47 g/mol
LogP4.97
Rot. Bonds9

About methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate

methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate (PubChem CID 155517092) has the molecular formula C26H21F3N4O5 and a molecular weight of 526.47 g/mol. Its IUPAC name is methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
PubChem CID155517092
Molecular FormulaC26H21F3N4O5
Molecular Weight526.47 g/mol
Exact Mass526.15
IUPAC Namemethyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIInChI=1S/C26H21F3N4O5/c1-16(23(34)15-33-31-24(30-32-33)17-3-5-18(6-4-17)25(35)36-2)37-20-11-13-22(14-12-20)38-21-9-7-19(8-10-21)26(27,28)29/h3-14,16H,15H2,1-2H3
InChIKeySULUDXZULHYRDX-UHFFFAOYSA-N
XLogP4.97
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-({4-[2-(2-amino-2-oxoethyl)-2H-tetrazol-5-yl]phenoxy}methyl)benzoate
CID 1267536
3-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933358
4-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933360
Methyl 4-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155511630
4-[2-[2-Oxo-3-(4-phenylphenoxy)butyl]tetrazol-5-yl]benzoic acid
CID 155511821
Methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate
CID 155512562
4-[2-[3-[4-(4-Chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid
CID 155519859
Methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155526324
4-[2-[3-(4-Octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid
CID 155532058
3-(4-Phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one
CID 155536397
4-[2-[2-Oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoic acid
CID 155545570
4-[2-[3-[4-(4-Fluorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid
CID 155549633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate (CID 155517092) is methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate is COC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)cc1.
What is the InChIKey of methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate?
The InChIKey is SULUDXZULHYRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5/c1-16(23(34)15-33-31-24(30-32-33)17-3-5-18(6-4-17)25(35)36-2)37-20-11-13-22(14-12-20)38-21-9-7-19(8-10-21)26(27,28)29/h3-14,16H,15H2,1-2H3.
What are the key properties of methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate?
methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate has a molecular weight of 526.47 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 155517092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).