[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate

C34H50N4O3 — CID 102108808

IUPAC[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nnn(CCCCCCCCCC)n3)cc2)cc1
InChIInChI=1S/C34H50N4O3/c1-3-5-7-9-11-13-15-17-27-38-36-33(35-37-38)29-19-25-32(26-20-29)41-34(39)30-21-23-31(24-22-30)40-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-28H2,1-2H3
InChIKeyPCYNTIKEEAZSOF-UHFFFAOYSA-N
MW562.80 g/mol
LogP9.22
Rot. Bonds22

About [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate

[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate (PubChem CID 102108808) has the molecular formula C34H50N4O3 and a molecular weight of 562.80 g/mol. Its IUPAC name is [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
PubChem CID102108808
Molecular FormulaC34H50N4O3
Molecular Weight562.80 g/mol
Exact Mass562.39
IUPAC Name[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nnn(CCCCCCCCCC)n3)cc2)cc1
InChIInChI=1S/C34H50N4O3/c1-3-5-7-9-11-13-15-17-27-38-36-33(35-37-38)29-19-25-32(26-20-29)41-34(39)30-21-23-31(24-22-30)40-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-28H2,1-2H3
InChIKeyPCYNTIKEEAZSOF-UHFFFAOYSA-N
XLogP9.22
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884

Frequently Asked Questions

What is the IUPAC name of [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate?
The IUPAC name of [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate (CID 102108808) is [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3nnn(CCCCCCCCCC)n3)cc2)cc1.
What is the InChIKey of [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate?
The InChIKey is PCYNTIKEEAZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O3/c1-3-5-7-9-11-13-15-17-27-38-36-33(35-37-38)29-19-25-32(26-20-29)41-34(39)30-21-23-31(24-22-30)40-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-28H2,1-2H3.
What are the key properties of [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate?
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate has a molecular weight of 562.80 g/mol, XLogP of 9.22, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102108808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).