[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate

C39H42N2O8 — CID 102385180

IUPAC[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C39H42N2O8/c1-3-5-7-9-25-46-34-19-11-29(12-20-34)38(42)48-36-23-24-37(31(27-36)28-40-32-15-17-33(18-16-32)41(44)45)49-39(43)30-13-21-35(22-14-30)47-26-10-8-6-4-2/h11-24,27-28H,3-10,25-26H2,1-2H3/b40-28+
InChIKeyYMYFEDXJOSYBGY-JFXHSDHMSA-N
MW666.77 g/mol
LogP9.70
Rot. Bonds19

About [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate

[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate (PubChem CID 102385180) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
PubChem CID102385180
Molecular FormulaC39H42N2O8
Molecular Weight666.77 g/mol
Exact Mass666.29
IUPAC Name[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C39H42N2O8/c1-3-5-7-9-25-46-34-19-11-29(12-20-34)38(42)48-36-23-24-37(31(27-36)28-40-32-15-17-33(18-16-32)41(44)45)49-39(43)30-13-21-35(22-14-30)47-26-10-8-6-4-2/h11-24,27-28H,3-10,25-26H2,1-2H3/b40-28+
InChIKeyYMYFEDXJOSYBGY-JFXHSDHMSA-N
XLogP9.70
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate
CID 102385173
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4197792
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[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
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
[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

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate (CID 102385180) is [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)c(/C=N/c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate?
The InChIKey is YMYFEDXJOSYBGY-JFXHSDHMSA-N. The full InChI is InChI=1S/C39H42N2O8/c1-3-5-7-9-25-46-34-19-11-29(12-20-34)38(42)48-36-23-24-37(31(27-36)28-40-32-15-17-33(18-16-32)41(44)45)49-39(43)30-13-21-35(22-14-30)47-26-10-8-6-4-2/h11-24,27-28H,3-10,25-26H2,1-2H3/b40-28+.
What are the key properties of [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate?
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate has a molecular weight of 666.77 g/mol, XLogP of 9.70, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 102385180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).