[4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate

C35H46N2O3 — CID 132513102

IUPAC[4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccccn3)cc2)cc1
InChIInChI=1S/C35H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-39-33-23-19-30(20-24-33)35(38)40-34-25-21-31(22-26-34)37-29-32-18-15-16-27-36-32/h15-16,18-27,29H,2-14,17,28H2,1H3/b37-29+
InChIKeyFPOGNUZJXCHHCT-SMTCOIIISA-N
MW542.76 g/mol
LogP9.91
Rot. Bonds20

About [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate

[4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate (PubChem CID 132513102) has the molecular formula C35H46N2O3 and a molecular weight of 542.76 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate
PubChem CID132513102
Molecular FormulaC35H46N2O3
Molecular Weight542.76 g/mol
Exact Mass542.35
IUPAC Name[4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccccn3)cc2)cc1
InChIInChI=1S/C35H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-39-33-23-19-30(20-24-33)35(38)40-34-25-21-31(22-26-34)37-29-32-18-15-16-27-36-32/h15-16,18-27,29H,2-14,17,28H2,1H3/b37-29+
InChIKeyFPOGNUZJXCHHCT-SMTCOIIISA-N
XLogP9.91
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.91
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'}

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Related Compounds

[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
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate?
The IUPAC name of [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate (CID 132513102) is [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate.
What is the SMILES notation for [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate?
The canonical SMILES for [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccccn3)cc2)cc1.
What is the InChIKey of [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate?
The InChIKey is FPOGNUZJXCHHCT-SMTCOIIISA-N. The full InChI is InChI=1S/C35H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28-39-33-23-19-30(20-24-33)35(38)40-34-25-21-31(22-26-34)37-29-32-18-15-16-27-36-32/h15-16,18-27,29H,2-14,17,28H2,1H3/b37-29+.
What are the key properties of [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate?
[4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate has a molecular weight of 542.76 g/mol, XLogP of 9.91, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethylideneamino)phenyl] 4-hexadecoxybenzoate is sourced from PubChem (CID 132513102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).