3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate

C63H90N2O8 — CID 136912154

IUPAC3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCOC(=O)c3ccc(/N=C/c4ccc(OCCCCCCCCCCCCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C63H90N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-44-70-58-42-36-54(60(66)48-58)50-64-56-38-32-52(33-39-56)62(68)72-46-31-47-73-63(69)53-34-40-57(41-35-53)65-51-55-37-43-59(49-61(55)67)71-45-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-43,48-51,66-67H,3-31,44-47H2,1-2H3/b64-50+,65-51+
InChIKeyKFBPNJVBYUTFIQ-QCGDTREVSA-N
MW1003.42 g/mol
LogP17.72
Rot. Bonds42

About 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate

3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate (PubChem CID 136912154) has the molecular formula C63H90N2O8 and a molecular weight of 1003.42 g/mol. Its IUPAC name is 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
PubChem CID136912154
Molecular FormulaC63H90N2O8
Molecular Weight1003.42 g/mol
Exact Mass1002.67
IUPAC Name3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCOC(=O)c3ccc(/N=C/c4ccc(OCCCCCCCCCCCCCCCC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C63H90N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-44-70-58-42-36-54(60(66)48-58)50-64-56-38-32-52(33-39-56)62(68)72-46-31-47-73-63(69)53-34-40-57(41-35-53)65-51-55-37-43-59(49-61(55)67)71-45-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-43,48-51,66-67H,3-31,44-47H2,1-2H3/b64-50+,65-51+
InChIKeyKFBPNJVBYUTFIQ-QCGDTREVSA-N
XLogP17.72
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.42
LogP ≤ 517.72
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'}

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Related Compounds

3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136748050
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
CID 136865543
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The IUPAC name of 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate (CID 136912154) is 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The canonical SMILES for 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate is CCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OCCCOC(=O)c3ccc(/N=C/c4ccc(OCCCCCCCCCCCCCCCC)cc4O)cc3)cc2)c(O)c1.
What is the InChIKey of 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The InChIKey is KFBPNJVBYUTFIQ-QCGDTREVSA-N. The full InChI is InChI=1S/C63H90N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-44-70-58-42-36-54(60(66)48-58)50-64-56-38-32-52(33-39-56)62(68)72-46-31-47-73-63(69)53-34-40-57(41-35-53)65-51-55-37-43-59(49-61(55)67)71-45-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-43,48-51,66-67H,3-31,44-47H2,1-2H3/b64-50+,65-51+.
What are the key properties of 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate?
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate has a molecular weight of 1003.42 g/mol, XLogP of 17.72, 42 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 136912154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).