methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate

C27H34N4O4 — CID 155512562

IUPACmethyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate
SMILESCCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C27H34N4O4/c1-4-5-6-7-8-9-10-21-11-17-24(18-12-21)35-20(2)25(32)19-31-29-26(28-30-31)22-13-15-23(16-14-22)27(33)34-3/h11-18,20H,4-10,19H2,1-3H3
InChIKeyBTFWAZWQOMDIFS-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.07
Rot. Bonds14

About methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate

methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate (PubChem CID 155512562) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate
PubChem CID155512562
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Namemethyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate
SMILESCCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C27H34N4O4/c1-4-5-6-7-8-9-10-21-11-17-24(18-12-21)35-20(2)25(32)19-31-29-26(28-30-31)22-13-15-23(16-14-22)27(33)34-3/h11-18,20H,4-10,19H2,1-3H3
InChIKeyBTFWAZWQOMDIFS-UHFFFAOYSA-N
XLogP5.07
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate (CID 155512562) is methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate is CCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)OC)cc3)n2)cc1.
What is the InChIKey of methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate?
The InChIKey is BTFWAZWQOMDIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-4-5-6-7-8-9-10-21-11-17-24(18-12-21)35-20(2)25(32)19-31-29-26(28-30-31)22-13-15-23(16-14-22)27(33)34-3/h11-18,20H,4-10,19H2,1-3H3.
What are the key properties of methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate?
methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate has a molecular weight of 478.59 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 155512562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).