tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate

C32H41F3N4O6 — CID 167614209

IUPACtert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
SMILESCn1nnc(-c2cc(C(=O)CCCOCCOCCOCCCC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C32H41F3N4O6/c1-31(2,3)45-29(41)8-6-16-43-18-20-44-19-17-42-15-5-7-28(40)25-12-11-24(27(22-25)30-36-38-39(4)37-30)21-23-9-13-26(14-10-23)32(33,34)35/h9-14,22H,5-8,15-21H2,1-4H3
InChIKeyRKQUYTNKDCCRBF-UHFFFAOYSA-N
MW634.70 g/mol
LogP5.62
Rot. Bonds18

About tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate (PubChem CID 167614209) has the molecular formula C32H41F3N4O6 and a molecular weight of 634.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
PubChem CID167614209
Molecular FormulaC32H41F3N4O6
Molecular Weight634.70 g/mol
Exact Mass634.30
IUPAC Nametert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
SMILESCn1nnc(-c2cc(C(=O)CCCOCCOCCOCCCC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C32H41F3N4O6/c1-31(2,3)45-29(41)8-6-16-43-18-20-44-19-17-42-15-5-7-28(40)25-12-11-24(27(22-25)30-36-38-39(4)37-30)21-23-9-13-26(14-10-23)32(33,34)35/h9-14,22H,5-8,15-21H2,1-4H3
InChIKeyRKQUYTNKDCCRBF-UHFFFAOYSA-N
XLogP5.62
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate (CID 167614209) is tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate is Cn1nnc(-c2cc(C(=O)CCCOCCOCCOCCCC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate?
The InChIKey is RKQUYTNKDCCRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N4O6/c1-31(2,3)45-29(41)8-6-16-43-18-20-44-19-17-42-15-5-7-28(40)25-12-11-24(27(22-25)30-36-38-39(4)37-30)21-23-9-13-26(14-10-23)32(33,34)35/h9-14,22H,5-8,15-21H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate?
tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate has a molecular weight of 634.70 g/mol, XLogP of 5.62, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 167614209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).