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

C49H83NO4 — CID 136820001

IUPAC2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol
SMILESCCCCCCCCCCCCOc1cc(/N=C/c2ccccc2O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C49H83NO4/c1-4-7-10-13-16-19-22-25-28-33-38-52-47-41-45(50-43-44-36-31-32-37-46(44)51)42-48(53-39-34-29-26-23-20-17-14-11-8-5-2)49(47)54-40-35-30-27-24-21-18-15-12-9-6-3/h31-32,36-37,41-43,51H,4-30,33-35,38-40H2,1-3H3/b50-43+
InChIKeyZHIXJORWTJDVHC-KZMWYPEZSA-N
MW750.21 g/mol
LogP16.04
Rot. Bonds38

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

2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol (PubChem CID 136820001) has the molecular formula C49H83NO4 and a molecular weight of 750.21 g/mol. Its IUPAC name is 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol
PubChem CID136820001
Molecular FormulaC49H83NO4
Molecular Weight750.21 g/mol
Exact Mass749.63
IUPAC Name2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol
SMILESCCCCCCCCCCCCOc1cc(/N=C/c2ccccc2O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C49H83NO4/c1-4-7-10-13-16-19-22-25-28-33-38-52-47-41-45(50-43-44-36-31-32-37-46(44)51)42-48(53-39-34-29-26-23-20-17-14-11-8-5-2)49(47)54-40-35-30-27-24-21-18-15-12-9-6-3/h31-32,36-37,41-43,51H,4-30,33-35,38-40H2,1-3H3/b50-43+
InChIKeyZHIXJORWTJDVHC-KZMWYPEZSA-N
XLogP16.04
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.21
LogP ≤ 516.04
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

N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
CID 102392596
5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
CID 136801601
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
3,4-dihexoxynaphthalen-1-ol
CID 19873008
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
2-tridecoxyphenol
CID 67178320
2-[[4,5-didodecoxy-2-[(2-hydroxy-4,5-dioctoxyphenyl)methylideneamino]phenyl]iminomethyl]-4,5-dioctoxyphenol
CID 136823290
1-(4-methyl-2,5-dipentoxyphenyl)-N-phenylmethanimine
CID 102439863
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol?
The IUPAC name of 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol (CID 136820001) is 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol.
What is the SMILES notation for 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol?
The canonical SMILES for 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol is CCCCCCCCCCCCOc1cc(/N=C/c2ccccc2O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol?
The InChIKey is ZHIXJORWTJDVHC-KZMWYPEZSA-N. The full InChI is InChI=1S/C49H83NO4/c1-4-7-10-13-16-19-22-25-28-33-38-52-47-41-45(50-43-44-36-31-32-37-46(44)51)42-48(53-39-34-29-26-23-20-17-14-11-8-5-2)49(47)54-40-35-30-27-24-21-18-15-12-9-6-3/h31-32,36-37,41-43,51H,4-30,33-35,38-40H2,1-3H3/b50-43+.
What are the key properties of 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol?
2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol has a molecular weight of 750.21 g/mol, XLogP of 16.04, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol is sourced from PubChem (CID 136820001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).