4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid

C25H26N2O4 — CID 102014245

IUPAC4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCOc2ccc(/N=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C25H26N2O4/c28-25(29)21-5-9-23(10-6-21)30-17-3-1-2-4-18-31-24-11-7-22(8-12-24)27-19-20-13-15-26-16-14-20/h5-16,19H,1-4,17-18H2,(H,28,29)/b27-19+
InChIKeyIFAYTNNRSUHEFK-ZXVVBBHZSA-N
MW418.49 g/mol
LogP5.55
Rot. Bonds12

About 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid

4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid (PubChem CID 102014245) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid
PubChem CID102014245
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCOc2ccc(/N=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C25H26N2O4/c28-25(29)21-5-9-23(10-6-21)30-17-3-1-2-4-18-31-24-11-7-22(8-12-24)27-19-20-13-15-26-16-14-20/h5-16,19H,1-4,17-18H2,(H,28,29)/b27-19+
InChIKeyIFAYTNNRSUHEFK-ZXVVBBHZSA-N
XLogP5.55
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
CID 102014240
[4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]phenyl] 4-[[4-(10-hydroxydecoxy)phenyl]iminomethyl]benzoate
CID 101122145
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[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
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
CID 101101759
1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one
CID 100997255
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid?
The IUPAC name of 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid (CID 102014245) is 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid.
What is the SMILES notation for 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid?
The canonical SMILES for 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid is O=C(O)c1ccc(OCCCCCCOc2ccc(/N=C/c3ccncc3)cc2)cc1.
What is the InChIKey of 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid?
The InChIKey is IFAYTNNRSUHEFK-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-25(29)21-5-9-23(10-6-21)30-17-3-1-2-4-18-31-24-11-7-22(8-12-24)27-19-20-13-15-26-16-14-20/h5-16,19H,1-4,17-18H2,(H,28,29)/b27-19+.
What are the key properties of 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid?
4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid is sourced from PubChem (CID 102014245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).