5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol

C43H71NO4 — CID 136801601

IUPAC5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)c(O)c1
InChIInChI=1S/C43H71NO4/c1-4-7-10-13-16-19-22-25-32-46-40-30-28-38(41(45)36-40)37-44-39-29-31-42(47-33-26-23-20-17-14-11-8-5-2)43(35-39)48-34-27-24-21-18-15-12-9-6-3/h28-31,35-37,45H,4-27,32-34H2,1-3H3/b44-37+
InChIKeyBFCRKTMVHSIPKI-QDIWCCNHSA-N
MW666.04 g/mol
LogP13.70
Rot. Bonds32

About 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol

5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol (PubChem CID 136801601) has the molecular formula C43H71NO4 and a molecular weight of 666.04 g/mol. Its IUPAC name is 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
PubChem CID136801601
Molecular FormulaC43H71NO4
Molecular Weight666.04 g/mol
Exact Mass665.54
IUPAC Name5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)c(O)c1
InChIInChI=1S/C43H71NO4/c1-4-7-10-13-16-19-22-25-32-46-40-30-28-38(41(45)36-40)37-44-39-29-31-42(47-33-26-23-20-17-14-11-8-5-2)43(35-39)48-34-27-24-21-18-15-12-9-6-3/h28-31,35-37,45H,4-27,32-34H2,1-3H3/b44-37+
InChIKeyBFCRKTMVHSIPKI-QDIWCCNHSA-N
XLogP13.70
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.04
LogP ≤ 513.70
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

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
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-hexoxy-2-[(4-hexylphenyl)iminomethyl]phenol
CID 4594157
2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
CID 136819970
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-butoxy-2-[(4-iodophenyl)iminomethyl]phenol
CID 136903559
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol?
The IUPAC name of 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol (CID 136801601) is 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol.
What is the SMILES notation for 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol?
The canonical SMILES for 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol is CCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)c(O)c1.
What is the InChIKey of 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol?
The InChIKey is BFCRKTMVHSIPKI-QDIWCCNHSA-N. The full InChI is InChI=1S/C43H71NO4/c1-4-7-10-13-16-19-22-25-32-46-40-30-28-38(41(45)36-40)37-44-39-29-31-42(47-33-26-23-20-17-14-11-8-5-2)43(35-39)48-34-27-24-21-18-15-12-9-6-3/h28-31,35-37,45H,4-27,32-34H2,1-3H3/b44-37+.
What are the key properties of 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol?
5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol has a molecular weight of 666.04 g/mol, XLogP of 13.70, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol is sourced from PubChem (CID 136801601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).