[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate

C48H63N3O6 — CID 136815044

IUPAC[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(/N=C/c4ccc(OCCCC)cc4O)cc3)c(OCCCC)c2)cc1
InChIInChI=1S/C48H63N3O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-34-54-42-27-20-38(21-28-42)48(53)57-44-30-31-45(47(36-44)56-33-9-6-3)51-50-41-25-23-40(24-26-41)49-37-39-22-29-43(35-46(39)52)55-32-8-5-2/h20-31,35-37,52H,4-19,32-34H2,1-3H3/b49-37+,51-50+
InChIKeyABIPARLKJQTVEV-MYXLZLLXSA-N
MW778.05 g/mol
LogP14.22
Rot. Bonds28

About [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate

[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate (PubChem CID 136815044) has the molecular formula C48H63N3O6 and a molecular weight of 778.05 g/mol. Its IUPAC name is [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
PubChem CID136815044
Molecular FormulaC48H63N3O6
Molecular Weight778.05 g/mol
Exact Mass777.47
IUPAC Name[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(/N=C/c4ccc(OCCCC)cc4O)cc3)c(OCCCC)c2)cc1
InChIInChI=1S/C48H63N3O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-34-54-42-27-20-38(21-28-42)48(53)57-44-30-31-45(47(36-44)56-33-9-6-3)51-50-41-25-23-40(24-26-41)49-37-39-22-29-43(35-46(39)52)55-32-8-5-2/h20-31,35-37,52H,4-19,32-34H2,1-3H3/b49-37+,51-50+
InChIKeyABIPARLKJQTVEV-MYXLZLLXSA-N
XLogP14.22
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate with MolForge

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Related Compounds

[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[4-[[3,4-bis[[4-(4-decoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136801755
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[4-[[4-fluoro-3-[[4-(4-hexadecoxybenzoyl)oxy-2-hydroxyphenyl]methylideneamino]phenyl]iminomethyl]-3-hydroxyphenyl] 4-hexadecoxybenzoate
CID 136700469
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881
[4-[[4-(6-dodecoxy-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3-hydroxyphenyl] 4-decoxybenzoate
CID 136776930

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate (CID 136815044) is [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(/N=C/c4ccc(OCCCC)cc4O)cc3)c(OCCCC)c2)cc1.
What is the InChIKey of [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate?
The InChIKey is ABIPARLKJQTVEV-MYXLZLLXSA-N. The full InChI is InChI=1S/C48H63N3O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-34-54-42-27-20-38(21-28-42)48(53)57-44-30-31-45(47(36-44)56-33-9-6-3)51-50-41-25-23-40(24-26-41)49-37-39-22-29-43(35-46(39)52)55-32-8-5-2/h20-31,35-37,52H,4-19,32-34H2,1-3H3/b49-37+,51-50+.
What are the key properties of [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate?
[3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate has a molecular weight of 778.05 g/mol, XLogP of 14.22, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-4-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]diazenyl]phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 136815044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).