[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate

C48H52N2O6 — CID 102158254

IUPAC[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(/C=N/c4ccc(OC(=O)c5ccc(OCCCCCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H52N2O6/c1-3-5-7-9-11-33-53-43-25-17-39(18-26-43)47(51)55-45-29-21-41(22-30-45)49-35-37-13-15-38(16-14-37)36-50-42-23-31-46(32-24-42)56-48(52)40-19-27-44(28-20-40)54-34-12-10-8-6-4-2/h13-32,35-36H,3-12,33-34H2,1-2H3/b49-35+,50-36+
InChIKeyGJSLQJAFYXGCMS-YVXAEKBZSA-N
MW752.95 g/mol
LogP12.32
Rot. Bonds22

About [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate

[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate (PubChem CID 102158254) has the molecular formula C48H52N2O6 and a molecular weight of 752.95 g/mol. Its IUPAC name is [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
PubChem CID102158254
Molecular FormulaC48H52N2O6
Molecular Weight752.95 g/mol
Exact Mass752.38
IUPAC Name[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(/C=N/c4ccc(OC(=O)c5ccc(OCCCCCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H52N2O6/c1-3-5-7-9-11-33-53-43-25-17-39(18-26-43)47(51)55-45-29-21-41(22-30-45)49-35-37-13-15-38(16-14-37)36-50-42-23-31-46(32-24-42)56-48(52)40-19-27-44(28-20-40)54-34-12-10-8-6-4-2/h13-32,35-36H,3-12,33-34H2,1-2H3/b49-35+,50-36+
InChIKeyGJSLQJAFYXGCMS-YVXAEKBZSA-N
XLogP12.32
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate (CID 102158254) is [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3ccc(/C=N/c4ccc(OC(=O)c5ccc(OCCCCCCC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate?
The InChIKey is GJSLQJAFYXGCMS-YVXAEKBZSA-N. The full InChI is InChI=1S/C48H52N2O6/c1-3-5-7-9-11-33-53-43-25-17-39(18-26-43)47(51)55-45-29-21-41(22-30-45)49-35-37-13-15-38(16-14-37)36-50-42-23-31-46(32-24-42)56-48(52)40-19-27-44(28-20-40)54-34-12-10-8-6-4-2/h13-32,35-36H,3-12,33-34H2,1-2H3/b49-35+,50-36+.
What are the key properties of [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate?
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate has a molecular weight of 752.95 g/mol, XLogP of 12.32, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 102158254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).