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

C50H53Cl3N2O6 — CID 101379625

IUPAC[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c3Cl)cc2)cc1Cl
InChIInChI=1S/C50H53Cl3N2O6/c1-3-5-7-9-11-13-30-58-44-28-26-40(32-42(44)51)54-34-36-18-22-38(23-19-36)49(56)60-46-16-15-17-47(48(46)53)61-50(57)39-24-20-37(21-25-39)35-55-41-27-29-45(43(52)33-41)59-31-14-12-10-8-6-4-2/h15-29,32-35H,3-14,30-31H2,1-2H3/b54-34+,55-35+
InChIKeyLGIJDHCDDJTSBH-UGCUELSSSA-N
MW884.34 g/mol
LogP15.06
Rot. Bonds24

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

[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 101379625) has the molecular formula C50H53Cl3N2O6 and a molecular weight of 884.34 g/mol. Its IUPAC name is [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
PubChem CID101379625
Molecular FormulaC50H53Cl3N2O6
Molecular Weight884.34 g/mol
Exact Mass882.30
IUPAC Name[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c3Cl)cc2)cc1Cl
InChIInChI=1S/C50H53Cl3N2O6/c1-3-5-7-9-11-13-30-58-44-28-26-40(32-42(44)51)54-34-36-18-22-38(23-19-36)49(56)60-46-16-15-17-47(48(46)53)61-50(57)39-24-20-37(21-25-39)35-55-41-27-29-45(43(52)33-41)59-31-14-12-10-8-6-4-2/h15-29,32-35H,3-14,30-31H2,1-2H3/b54-34+,55-35+
InChIKeyLGIJDHCDDJTSBH-UGCUELSSSA-N
XLogP15.06
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.34
LogP ≤ 515.06
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'}

Analyze [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153428
[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
CID 101379624
[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
CID 101379622
[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
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate (CID 101379625) is [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c3Cl)cc2)cc1Cl.
What is the InChIKey of [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is LGIJDHCDDJTSBH-UGCUELSSSA-N. The full InChI is InChI=1S/C50H53Cl3N2O6/c1-3-5-7-9-11-13-30-58-44-28-26-40(32-42(44)51)54-34-36-18-22-38(23-19-36)49(56)60-46-16-15-17-47(48(46)53)61-50(57)39-24-20-37(21-25-39)35-55-41-27-29-45(43(52)33-41)59-31-14-12-10-8-6-4-2/h15-29,32-35H,3-14,30-31H2,1-2H3/b54-34+,55-35+.
What are the key properties of [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 884.34 g/mol, XLogP of 15.06, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101379625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).