[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate

C54H56N2O8 — CID 102027755

IUPAC[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OCCOc4ccc(/N=C/c5ccc(OC(=O)c6ccc(OCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H56N2O8/c1-3-5-7-9-35-59-47-27-15-43(16-28-47)53(57)63-51-23-11-41(12-24-51)39-55-45-19-31-49(32-20-45)61-37-38-62-50-33-21-46(22-34-50)56-40-42-13-25-52(26-14-42)64-54(58)44-17-29-48(30-18-44)60-36-10-8-6-4-2/h11-34,39-40H,3-10,35-38H2,1-2H3/b55-39+,56-40+
InChIKeyQSBCUIVUSDDOSH-FVBLWZQFSA-N
MW861.05 g/mol
LogP13.00
Rot. Bonds25

About [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate

[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate (PubChem CID 102027755) has the molecular formula C54H56N2O8 and a molecular weight of 861.05 g/mol. Its IUPAC name is [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
PubChem CID102027755
Molecular FormulaC54H56N2O8
Molecular Weight861.05 g/mol
Exact Mass860.40
IUPAC Name[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OCCOc4ccc(/N=C/c5ccc(OC(=O)c6ccc(OCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H56N2O8/c1-3-5-7-9-35-59-47-27-15-43(16-28-47)53(57)63-51-23-11-41(12-24-51)39-55-45-19-31-49(32-20-45)61-37-38-62-50-33-21-46(22-34-50)56-40-42-13-25-52(26-14-42)64-54(58)44-17-29-48(30-18-44)60-36-10-8-6-4-2/h11-34,39-40H,3-10,35-38H2,1-2H3/b55-39+,56-40+
InChIKeyQSBCUIVUSDDOSH-FVBLWZQFSA-N
XLogP13.00
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.05
LogP ≤ 513.00
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 [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate with MolForge

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Related Compounds

[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
[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
[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
[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-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate (CID 102027755) is [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OCCOc4ccc(/N=C/c5ccc(OC(=O)c6ccc(OCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate?
The InChIKey is QSBCUIVUSDDOSH-FVBLWZQFSA-N. The full InChI is InChI=1S/C54H56N2O8/c1-3-5-7-9-35-59-47-27-15-43(16-28-47)53(57)63-51-23-11-41(12-24-51)39-55-45-19-31-49(32-20-45)61-37-38-62-50-33-21-46(22-34-50)56-40-42-13-25-52(26-14-42)64-54(58)44-17-29-48(30-18-44)60-36-10-8-6-4-2/h11-34,39-40H,3-10,35-38H2,1-2H3/b55-39+,56-40+.
What are the key properties of [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate?
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate has a molecular weight of 861.05 g/mol, XLogP of 13.00, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 102027755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).