methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate

C27H37NO3 — CID 102441391

IUPACmethyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H37NO3/c1-3-4-5-6-7-8-9-10-11-12-21-31-26-19-13-23(14-20-26)22-28-25-17-15-24(16-18-25)27(29)30-2/h13-20,22H,3-12,21H2,1-2H3/b28-22+
InChIKeyCIXFQDIFYFIGAV-XAYXJRQQSA-N
MW423.60 g/mol
LogP7.52
Rot. Bonds15

About methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate

methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate (PubChem CID 102441391) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
PubChem CID102441391
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Namemethyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H37NO3/c1-3-4-5-6-7-8-9-10-11-12-21-31-26-19-13-23(14-20-26)22-28-25-17-15-24(16-18-25)27(29)30-2/h13-20,22H,3-12,21H2,1-2H3/b28-22+
InChIKeyCIXFQDIFYFIGAV-XAYXJRQQSA-N
XLogP7.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[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-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[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-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate (CID 102441391) is methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate is CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
The InChIKey is CIXFQDIFYFIGAV-XAYXJRQQSA-N. The full InChI is InChI=1S/C27H37NO3/c1-3-4-5-6-7-8-9-10-11-12-21-31-26-19-13-23(14-20-26)22-28-25-17-15-24(16-18-25)27(29)30-2/h13-20,22H,3-12,21H2,1-2H3/b28-22+.
What are the key properties of methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate?
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate has a molecular weight of 423.60 g/mol, XLogP of 7.52, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 102441391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).