[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate

C73H91NO10 — CID 122226106

IUPAC[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(/C=N/c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C73H91NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-55-79-64-45-33-59(34-46-64)70(75)82-67-49-37-61(38-50-67)72(77)81-66-43-31-58(32-44-66)57-74-63-41-53-69(54-42-63)84-73(78)62-39-51-68(52-40-62)83-71(76)60-35-47-65(48-36-60)80-56-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-54,57H,3-30,55-56H2,1-2H3/b74-57+
InChIKeyBTGDUNJJEHHVSB-TXDFSFFCSA-N
MW1142.53 g/mol
LogP20.03
Rot. Bonds42

About [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate

[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate (PubChem CID 122226106) has the molecular formula C73H91NO10 and a molecular weight of 1142.53 g/mol. Its IUPAC name is [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
PubChem CID122226106
Molecular FormulaC73H91NO10
Molecular Weight1142.53 g/mol
Exact Mass1141.66
IUPAC Name[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(/C=N/c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C73H91NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-55-79-64-45-33-59(34-46-64)70(75)82-67-49-37-61(38-50-67)72(77)81-66-43-31-58(32-44-66)57-74-63-41-53-69(54-42-63)84-73(78)62-39-51-68(52-40-62)83-71(76)60-35-47-65(48-36-60)80-56-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-54,57H,3-30,55-56H2,1-2H3/b74-57+
InChIKeyBTGDUNJJEHHVSB-TXDFSFFCSA-N
XLogP20.03
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.53
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate with MolForge

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Related Compounds

[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[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-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate?
The IUPAC name of [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate (CID 122226106) is [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate.
What is the SMILES notation for [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate?
The canonical SMILES for [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(/C=N/c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate?
The InChIKey is BTGDUNJJEHHVSB-TXDFSFFCSA-N. The full InChI is InChI=1S/C73H91NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-55-79-64-45-33-59(34-46-64)70(75)82-67-49-37-61(38-50-67)72(77)81-66-43-31-58(32-44-66)57-74-63-41-53-69(54-42-63)84-73(78)62-39-51-68(52-40-62)83-71(76)60-35-47-65(48-36-60)80-56-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-54,57H,3-30,55-56H2,1-2H3/b74-57+.
What are the key properties of [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate?
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate has a molecular weight of 1142.53 g/mol, XLogP of 20.03, 42 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate is sourced from PubChem (CID 122226106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).