[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate

C60H67ClN2O6 — CID 101400030

IUPAC[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate
SMILESCC(C)CCCC(C)CCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(/C=N/c6ccc(OCCC(C)CCCC(C)C)cc6)cc5)c(Cl)c4)c3)cc2)cc1
InChIInChI=1S/C60H67ClN2O6/c1-42(2)10-7-12-44(5)34-36-66-54-29-25-52(26-30-54)62-40-46-16-20-48(21-17-46)59(64)68-56-15-9-14-50(38-56)51-24-33-58(57(61)39-51)69-60(65)49-22-18-47(19-23-49)41-63-53-27-31-55(32-28-53)67-37-35-45(6)13-8-11-43(3)4/h9,14-33,38-45H,7-8,10-13,34-37H2,1-6H3/b62-40+,63-41+
InChIKeyUOZHJNDRZFBBPX-VHVRFMDKSA-N
MW947.66 g/mol
LogP16.41
Rot. Bonds25

About [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate

[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate (PubChem CID 101400030) has the molecular formula C60H67ClN2O6 and a molecular weight of 947.66 g/mol. Its IUPAC name is [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate
PubChem CID101400030
Molecular FormulaC60H67ClN2O6
Molecular Weight947.66 g/mol
Exact Mass946.47
IUPAC Name[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate
SMILESCC(C)CCCC(C)CCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(/C=N/c6ccc(OCCC(C)CCCC(C)C)cc6)cc5)c(Cl)c4)c3)cc2)cc1
InChIInChI=1S/C60H67ClN2O6/c1-42(2)10-7-12-44(5)34-36-66-54-29-25-52(26-30-54)62-40-46-16-20-48(21-17-46)59(64)68-56-15-9-14-50(38-56)51-24-33-58(57(61)39-51)69-60(65)49-22-18-47(19-23-49)41-63-53-27-31-55(32-28-53)67-37-35-45(6)13-8-11-43(3)4/h9,14-33,38-45H,7-8,10-13,34-37H2,1-6H3/b62-40+,63-41+
InChIKeyUOZHJNDRZFBBPX-VHVRFMDKSA-N
XLogP16.41
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.66
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
(3-chlorophenyl) 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 101042830
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate
CID 101127777
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
CID 102470579
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
CID 101379624
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate?
The IUPAC name of [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate (CID 101400030) is [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate.
What is the SMILES notation for [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate?
The canonical SMILES for [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate is CC(C)CCCC(C)CCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(/C=N/c6ccc(OCCC(C)CCCC(C)C)cc6)cc5)c(Cl)c4)c3)cc2)cc1.
What is the InChIKey of [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate?
The InChIKey is UOZHJNDRZFBBPX-VHVRFMDKSA-N. The full InChI is InChI=1S/C60H67ClN2O6/c1-42(2)10-7-12-44(5)34-36-66-54-29-25-52(26-30-54)62-40-46-16-20-48(21-17-46)59(64)68-56-15-9-14-50(38-56)51-24-33-58(57(61)39-51)69-60(65)49-22-18-47(19-23-49)41-63-53-27-31-55(32-28-53)67-37-35-45(6)13-8-11-43(3)4/h9,14-33,38-45H,7-8,10-13,34-37H2,1-6H3/b62-40+,63-41+.
What are the key properties of [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate?
[2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate has a molecular weight of 947.66 g/mol, XLogP of 16.41, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-[4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[[4-(3,7-dimethyloctoxy)phenyl]iminomethyl]benzoate is sourced from PubChem (CID 101400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).