[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate

C36H34F3NO6 — CID 102385173

IUPAC[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C36H34F3NO6/c1-3-5-21-43-30-15-7-25(8-16-30)34(41)45-32-19-20-33(46-35(42)26-9-17-31(18-10-26)44-22-6-4-2)27(23-32)24-40-29-13-11-28(12-14-29)36(37,38)39/h7-20,23-24H,3-6,21-22H2,1-2H3/b40-24+
InChIKeyGJEWVXGAAOIMFV-BKATUZMVSA-N
MW633.66 g/mol
LogP9.25
Rot. Bonds14

About [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate

[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate (PubChem CID 102385173) has the molecular formula C36H34F3NO6 and a molecular weight of 633.66 g/mol. Its IUPAC name is [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate
PubChem CID102385173
Molecular FormulaC36H34F3NO6
Molecular Weight633.66 g/mol
Exact Mass633.23
IUPAC Name[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C36H34F3NO6/c1-3-5-21-43-30-15-7-25(8-16-30)34(41)45-32-19-20-33(46-35(42)26-9-17-31(18-10-26)44-22-6-4-2)27(23-32)24-40-29-13-11-28(12-14-29)36(37,38)39/h7-20,23-24H,3-6,21-22H2,1-2H3/b40-24+
InChIKeyGJEWVXGAAOIMFV-BKATUZMVSA-N
XLogP9.25
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate with MolForge

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Related Compounds

[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[4-[(4-cyanophenyl)iminomethyl]-3-hydroxyphenyl] 4-pentoxybenzoate
CID 136738093

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate (CID 102385173) is [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate?
The InChIKey is GJEWVXGAAOIMFV-BKATUZMVSA-N. The full InChI is InChI=1S/C36H34F3NO6/c1-3-5-21-43-30-15-7-25(8-16-30)34(41)45-32-19-20-33(46-35(42)26-9-17-31(18-10-26)44-22-6-4-2)27(23-32)24-40-29-13-11-28(12-14-29)36(37,38)39/h7-20,23-24H,3-6,21-22H2,1-2H3/b40-24+.
What are the key properties of [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate?
[4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate has a molecular weight of 633.66 g/mol, XLogP of 9.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxybenzoyl)oxy-3-[[4-(trifluoromethyl)phenyl]iminomethyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 102385173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).