[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate

C23H22N2O3 — CID 101101767

IUPAC[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccnc3)cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-2-3-15-27-21-12-8-19(9-13-21)23(26)28-22-10-6-18(7-11-22)16-25-20-5-4-14-24-17-20/h4-14,16-17H,2-3,15H2,1H3/b25-16+
InChIKeyVKQUFVSHOGMXSY-PCLIKHOPSA-N
MW374.44 g/mol
LogP5.23
Rot. Bonds8

About [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate

[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate (PubChem CID 101101767) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
PubChem CID101101767
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccnc3)cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-2-3-15-27-21-12-8-19(9-13-21)23(26)28-22-10-6-18(7-11-22)16-25-20-5-4-14-24-17-20/h4-14,16-17H,2-3,15H2,1H3/b25-16+
InChIKeyVKQUFVSHOGMXSY-PCLIKHOPSA-N
XLogP5.23
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
CID 101101759
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[3-hydroxy-4-(pyridin-3-yliminomethyl)phenyl] 4-propoxybenzoate
CID 136828288
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
CID 101016344
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate?
The IUPAC name of [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate (CID 101101767) is [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccnc3)cc2)cc1.
What is the InChIKey of [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate?
The InChIKey is VKQUFVSHOGMXSY-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-2-3-15-27-21-12-8-19(9-13-21)23(26)28-22-10-6-18(7-11-22)16-25-20-5-4-14-24-17-20/h4-14,16-17H,2-3,15H2,1H3/b25-16+.
What are the key properties of [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate?
[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate has a molecular weight of 374.44 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate is sourced from PubChem (CID 101101767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).