4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid

C26H32N4O4 — CID 155532058

IUPAC4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid
SMILESCCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-9-20-10-16-23(17-11-20)34-19(2)24(31)18-30-28-25(27-29-30)21-12-14-22(15-13-21)26(32)33/h10-17,19H,3-9,18H2,1-2H3,(H,32,33)
InChIKeyWOLJLCXJVQSLJT-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.98
Rot. Bonds14

About 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid

4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid (PubChem CID 155532058) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid
PubChem CID155532058
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid
SMILESCCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-9-20-10-16-23(17-11-20)34-19(2)24(31)18-30-28-25(27-29-30)21-12-14-22(15-13-21)26(32)33/h10-17,19H,3-9,18H2,1-2H3,(H,32,33)
InChIKeyWOLJLCXJVQSLJT-UHFFFAOYSA-N
XLogP4.98
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-{[4-(1H-tetrazol-5-yl)phenoxy]methyl}benzoate
CID 714070
1-[2-[2-[5-(4-Methylphenyl)tetrazol-2-yl]ethoxy]phenyl]ethanone
CID 2550878
methyl 4-({4-[2-(2-amino-2-oxoethyl)-2H-tetrazol-5-yl]phenoxy}methyl)benzoate
CID 1267536
1-(4-Octylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-one
CID 153933308
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
3-[5-(3-Hydroxy-2-methoxy-phenyl)-tetrazol-2-yl]-propionic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
CID 646365
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
Methyl 4-[2-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]butyl]tetrazol-5-yl]benzoate
CID 155517092
4-[2-[3-[4-(4-Chlorophenoxy)phenoxy]-2-oxobutyl]tetrazol-5-yl]benzoic acid
CID 155519859

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid (CID 155532058) is 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid is CCCCCCCCc1ccc(OC(C)C(=O)Cn2nnc(-c3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid?
The InChIKey is WOLJLCXJVQSLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-4-5-6-7-8-9-20-10-16-23(17-11-20)34-19(2)24(31)18-30-28-25(27-29-30)21-12-14-22(15-13-21)26(32)33/h10-17,19H,3-9,18H2,1-2H3,(H,32,33).
What are the key properties of 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid?
4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 155532058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).