[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate

C58H69Cl3N2O6 — CID 101379624

IUPAC[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)c(Cl)c5)cc4)c3)cc2)cc1Cl
InChIInChI=1S/C58H69Cl3N2O6/c1-3-5-7-9-11-13-15-17-19-21-37-66-54-35-31-48(39-52(54)60)62-42-44-23-27-46(28-24-44)57(64)68-50-33-34-51(59)56(41-50)69-58(65)47-29-25-45(26-30-47)43-63-49-32-36-55(53(61)40-49)67-38-22-20-18-16-14-12-10-8-6-4-2/h23-36,39-43H,3-22,37-38H2,1-2H3/b62-42+,63-43+
InChIKeyTUPJVUCBBIDWQK-KOVBQQENSA-N
MW996.56 g/mol
LogP18.19
Rot. Bonds32

About [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate

[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate (PubChem CID 101379624) has the molecular formula C58H69Cl3N2O6 and a molecular weight of 996.56 g/mol. Its IUPAC name is [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
PubChem CID101379624
Molecular FormulaC58H69Cl3N2O6
Molecular Weight996.56 g/mol
Exact Mass994.42
IUPAC Name[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)c(Cl)c5)cc4)c3)cc2)cc1Cl
InChIInChI=1S/C58H69Cl3N2O6/c1-3-5-7-9-11-13-15-17-19-21-37-66-54-35-31-48(39-52(54)60)62-42-44-23-27-46(28-24-44)57(64)68-50-33-34-51(59)56(41-50)69-58(65)47-29-25-45(26-30-47)43-63-49-32-36-55(53(61)40-49)67-38-22-20-18-16-14-12-10-8-6-4-2/h23-36,39-43H,3-22,37-38H2,1-2H3/b62-42+,63-43+
InChIKeyTUPJVUCBBIDWQK-KOVBQQENSA-N
XLogP18.19
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.56
LogP ≤ 518.19
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-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153442
[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
CID 101379626
[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101379625
[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-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate
CID 101153436
[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153428
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
[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
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate (CID 101379624) is [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate is CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)c(Cl)c5)cc4)c3)cc2)cc1Cl.
What is the InChIKey of [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate?
The InChIKey is TUPJVUCBBIDWQK-KOVBQQENSA-N. The full InChI is InChI=1S/C58H69Cl3N2O6/c1-3-5-7-9-11-13-15-17-19-21-37-66-54-35-31-48(39-52(54)60)62-42-44-23-27-46(28-24-44)57(64)68-50-33-34-51(59)56(41-50)69-58(65)47-29-25-45(26-30-47)43-63-49-32-36-55(53(61)40-49)67-38-22-20-18-16-14-12-10-8-6-4-2/h23-36,39-43H,3-22,37-38H2,1-2H3/b62-42+,63-43+.
What are the key properties of [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate?
[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate has a molecular weight of 996.56 g/mol, XLogP of 18.19, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101379624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).