butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate

C26H25NO5 — CID 102267927

IUPACbutyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-3-4-17-31-25(28)20-7-11-22(12-8-20)27-18-19-5-13-24(14-6-19)32-26(29)21-9-15-23(30-2)16-10-21/h5-16,18H,3-4,17H2,1-2H3/b27-18+
InChIKeyOFGCSFMWEYBYAU-OVVQPSECSA-N
MW431.49 g/mol
LogP5.62
Rot. Bonds9

About butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate

butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate (PubChem CID 102267927) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
PubChem CID102267927
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Namebutyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C26H25NO5/c1-3-4-17-31-25(28)20-7-11-22(12-8-20)27-18-19-5-13-24(14-6-19)32-26(29)21-9-15-23(30-2)16-10-21/h5-16,18H,3-4,17H2,1-2H3/b27-18+
InChIKeyOFGCSFMWEYBYAU-OVVQPSECSA-N
XLogP5.62
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
[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
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140816
ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140814
pentan-2-yl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267928
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
The IUPAC name of butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate (CID 102267927) is butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate.
What is the SMILES notation for butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
The canonical SMILES for butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate is CCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
The InChIKey is OFGCSFMWEYBYAU-OVVQPSECSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-4-17-31-25(28)20-7-11-22(12-8-20)27-18-19-5-13-24(14-6-19)32-26(29)21-9-15-23(30-2)16-10-21/h5-16,18H,3-4,17H2,1-2H3/b27-18+.
What are the key properties of butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate?
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate has a molecular weight of 431.49 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate is sourced from PubChem (CID 102267927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).