[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate

C50H52Cl4N2O6 — CID 101153442

IUPAC[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c(Cl)cc3Cl)cc2)cc1Cl
InChIInChI=1S/C50H52Cl4N2O6/c1-3-5-7-9-11-13-27-59-45-25-23-39(29-41(45)51)55-33-35-15-19-37(20-16-35)49(57)61-47-32-48(44(54)31-43(47)53)62-50(58)38-21-17-36(18-22-38)34-56-40-24-26-46(42(52)30-40)60-28-14-12-10-8-6-4-2/h15-26,29-34H,3-14,27-28H2,1-2H3/b55-33+,56-34+
InChIKeyYCMZMLFUVZFNAG-JPCJTSISSA-N
MW918.79 g/mol
LogP15.72
Rot. Bonds24

About [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate

[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 101153442) has the molecular formula C50H52Cl4N2O6 and a molecular weight of 918.79 g/mol. Its IUPAC name is [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
PubChem CID101153442
Molecular FormulaC50H52Cl4N2O6
Molecular Weight918.79 g/mol
Exact Mass916.26
IUPAC Name[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c(Cl)cc3Cl)cc2)cc1Cl
InChIInChI=1S/C50H52Cl4N2O6/c1-3-5-7-9-11-13-27-59-45-25-23-39(29-41(45)51)55-33-35-15-19-37(20-16-35)49(57)61-47-32-48(44(54)31-43(47)53)62-50(58)38-21-17-36(18-22-38)34-56-40-24-26-46(42(52)30-40)60-28-14-12-10-8-6-4-2/h15-26,29-34H,3-14,27-28H2,1-2H3/b55-33+,56-34+
InChIKeyYCMZMLFUVZFNAG-JPCJTSISSA-N
XLogP15.72
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.79
LogP ≤ 515.72
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

[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
CID 101379622
[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
CID 101379624
[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101379625
[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153428
[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
CID 101379626
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[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-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate (CID 101153442) is [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c(Cl)cc3Cl)cc2)cc1Cl.
What is the InChIKey of [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is YCMZMLFUVZFNAG-JPCJTSISSA-N. The full InChI is InChI=1S/C50H52Cl4N2O6/c1-3-5-7-9-11-13-27-59-45-25-23-39(29-41(45)51)55-33-35-15-19-37(20-16-35)49(57)61-47-32-48(44(54)31-43(47)53)62-50(58)38-21-17-36(18-22-38)34-56-40-24-26-46(42(52)30-40)60-28-14-12-10-8-6-4-2/h15-26,29-34H,3-14,27-28H2,1-2H3/b55-33+,56-34+.
What are the key properties of [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 918.79 g/mol, XLogP of 15.72, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101153442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).