[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate

C52H59ClN2O6 — CID 101153436

IUPAC[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)cc5C)cc4)c3)cc2)c(C)c1
InChIInChI=1S/C52H59ClN2O6/c1-5-7-9-11-13-15-31-58-44-26-29-48(38(3)33-44)54-36-40-17-21-42(22-18-40)51(56)60-46-25-28-47(53)50(35-46)61-52(57)43-23-19-41(20-24-43)37-55-49-30-27-45(34-39(49)4)59-32-16-14-12-10-8-6-2/h17-30,33-37H,5-16,31-32H2,1-4H3/b54-36+,55-37+
InChIKeyPTQYWGXPWYCGDQ-OTAUUECISA-N
MW843.51 g/mol
LogP14.38
Rot. Bonds24

About [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate

[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 101153436) has the molecular formula C52H59ClN2O6 and a molecular weight of 843.51 g/mol. Its IUPAC name is [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate
PubChem CID101153436
Molecular FormulaC52H59ClN2O6
Molecular Weight843.51 g/mol
Exact Mass842.41
IUPAC Name[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)cc5C)cc4)c3)cc2)c(C)c1
InChIInChI=1S/C52H59ClN2O6/c1-5-7-9-11-13-15-31-58-44-26-29-48(38(3)33-44)54-36-40-17-21-42(22-18-40)51(56)60-46-25-28-47(53)50(35-46)61-52(57)43-23-19-41(20-24-43)37-55-49-30-27-45(34-39(49)4)59-32-16-14-12-10-8-6-2/h17-30,33-37H,5-16,31-32H2,1-4H3/b54-36+,55-37+
InChIKeyPTQYWGXPWYCGDQ-OTAUUECISA-N
XLogP14.38
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.51
LogP ≤ 514.38
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'}

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Related Compounds

[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
CID 101379624
4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid
CID 43836049
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
CID 101379622
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[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-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
CID 101379626
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153442

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate (CID 101153436) is [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)cc5C)cc4)c3)cc2)c(C)c1.
What is the InChIKey of [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is PTQYWGXPWYCGDQ-OTAUUECISA-N. The full InChI is InChI=1S/C52H59ClN2O6/c1-5-7-9-11-13-15-31-58-44-26-29-48(38(3)33-44)54-36-40-17-21-42(22-18-40)51(56)60-46-25-28-47(53)50(35-46)61-52(57)43-23-19-41(20-24-43)37-55-49-30-27-45(34-39(49)4)59-32-16-14-12-10-8-6-2/h17-30,33-37H,5-16,31-32H2,1-4H3/b54-36+,55-37+.
What are the key properties of [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate?
[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 843.51 g/mol, XLogP of 14.38, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101153436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).