[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate

C44H44N2O8 — CID 136879525

IUPAC[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
SMILESCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(/N=C/c4ccc(OCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C44H44N2O8/c1-3-5-9-25-51-37-23-17-33(39(47)27-37)29-45-35-19-13-31(14-20-35)43(49)53-41-11-7-8-12-42(41)54-44(50)32-15-21-36(22-16-32)46-30-34-18-24-38(28-40(34)48)52-26-10-6-4-2/h7-8,11-24,27-30,47-48H,3-6,9-10,25-26H2,1-2H3/b45-29+,46-30+
InChIKeyYZXQISRZESNPBD-PGZMIIDGSA-N
MW728.84 g/mol
LogP10.18
Rot. Bonds18

About [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate

[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate (PubChem CID 136879525) has the molecular formula C44H44N2O8 and a molecular weight of 728.84 g/mol. Its IUPAC name is [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
PubChem CID136879525
Molecular FormulaC44H44N2O8
Molecular Weight728.84 g/mol
Exact Mass728.31
IUPAC Name[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
SMILESCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(/N=C/c4ccc(OCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C44H44N2O8/c1-3-5-9-25-51-37-23-17-33(39(47)27-37)29-45-35-19-13-31(14-20-35)43(49)53-41-11-7-8-12-42(41)54-44(50)32-15-21-36(22-16-32)46-30-34-18-24-38(28-40(34)48)52-26-10-6-4-2/h7-8,11-24,27-30,47-48H,3-6,9-10,25-26H2,1-2H3/b45-29+,46-30+
InChIKeyYZXQISRZESNPBD-PGZMIIDGSA-N
XLogP10.18
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
CID 136815044
[4-[(2-ethoxyphenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136834352

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate?
The IUPAC name of [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate (CID 136879525) is [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate is CCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(/N=C/c4ccc(OCCCCC)cc4O)cc3)cc2)c(O)c1.
What is the InChIKey of [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate?
The InChIKey is YZXQISRZESNPBD-PGZMIIDGSA-N. The full InChI is InChI=1S/C44H44N2O8/c1-3-5-9-25-51-37-23-17-33(39(47)27-37)29-45-35-19-13-31(14-20-35)43(49)53-41-11-7-8-12-42(41)54-44(50)32-15-21-36(22-16-32)46-30-34-18-24-38(28-40(34)48)52-26-10-6-4-2/h7-8,11-24,27-30,47-48H,3-6,9-10,25-26H2,1-2H3/b45-29+,46-30+.
What are the key properties of [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate?
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate has a molecular weight of 728.84 g/mol, XLogP of 10.18, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 136879525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).