[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate

C30H40N4O3 — CID 177387714

IUPAC[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIInChI=1S/C30H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-36-28-20-16-27(17-21-28)30(35)37-29-18-14-26(15-19-29)23-33-34-24-31-32-25-34/h14-21,23-25H,2-13,22H2,1H3/b33-23+
InChIKeyJJCOJZCQKCSAST-GZZLJNBRSA-N
MW504.68 g/mol
LogP7.46
Rot. Bonds18

About [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate

[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate (PubChem CID 177387714) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate
PubChem CID177387714
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIInChI=1S/C30H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-36-28-20-16-27(17-21-28)30(35)37-29-18-14-26(15-19-29)23-33-34-24-31-32-25-34/h14-21,23-25H,2-13,22H2,1H3/b33-23+
InChIKeyJJCOJZCQKCSAST-GZZLJNBRSA-N
XLogP7.46
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-pentoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 112537966
[3-hydroxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-heptoxybenzoate
CID 177478269
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(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-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate (CID 177387714) is [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/n3cnnc3)cc2)cc1.
What is the InChIKey of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate?
The InChIKey is JJCOJZCQKCSAST-GZZLJNBRSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22-36-28-20-16-27(17-21-28)30(35)37-29-18-14-26(15-19-29)23-33-34-24-31-32-25-34/h14-21,23-25H,2-13,22H2,1H3/b33-23+.
What are the key properties of [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate?
[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate has a molecular weight of 504.68 g/mol, XLogP of 7.46, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 177387714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).