bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate

C50H52N2O8 — CID 101121443

IUPACbis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(/N=C/c5ccc(C(=O)OCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C50H52N2O8/c1-3-5-7-9-11-32-57-47(53)39-20-16-37(17-21-39)35-51-43-24-28-45(29-25-43)59-49(55)41-14-13-15-42(34-41)50(56)60-46-30-26-44(27-31-46)52-36-38-18-22-40(23-19-38)48(54)58-33-12-10-8-6-4-2/h13-31,34-36H,3-12,32-33H2,1-2H3/b51-35+,52-36+
InChIKeyVZFFIACUTAPNDJ-RSVFUAOESA-N
MW808.97 g/mol
LogP11.88
Rot. Bonds22

About bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate

bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate (PubChem CID 101121443) has the molecular formula C50H52N2O8 and a molecular weight of 808.97 g/mol. Its IUPAC name is bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
PubChem CID101121443
Molecular FormulaC50H52N2O8
Molecular Weight808.97 g/mol
Exact Mass808.37
IUPAC Namebis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(/N=C/c5ccc(C(=O)OCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C50H52N2O8/c1-3-5-7-9-11-32-57-47(53)39-20-16-37(17-21-39)35-51-43-24-28-45(29-25-43)59-49(55)41-14-13-15-42(34-41)50(56)60-46-30-26-44(27-31-46)52-36-38-18-22-40(23-19-38)48(54)58-33-12-10-8-6-4-2/h13-31,34-36H,3-12,32-33H2,1-2H3/b51-35+,52-36+
InChIKeyVZFFIACUTAPNDJ-RSVFUAOESA-N
XLogP11.88
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate 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-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
[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
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
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
octyl 4-(benzylideneamino)benzoate
CID 21231557
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate (CID 101121443) is bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate is CCCCCCCOC(=O)c1ccc(/C=N/c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc(/N=C/c5ccc(C(=O)OCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate?
The InChIKey is VZFFIACUTAPNDJ-RSVFUAOESA-N. The full InChI is InChI=1S/C50H52N2O8/c1-3-5-7-9-11-32-57-47(53)39-20-16-37(17-21-39)35-51-43-24-28-45(29-25-43)59-49(55)41-14-13-15-42(34-41)50(56)60-46-30-26-44(27-31-46)52-36-38-18-22-40(23-19-38)48(54)58-33-12-10-8-6-4-2/h13-31,34-36H,3-12,32-33H2,1-2H3/b51-35+,52-36+.
What are the key properties of bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate?
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate has a molecular weight of 808.97 g/mol, XLogP of 11.88, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 101121443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).