[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate

C47H45Cl2N3O6 — CID 101379626

IUPAC[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(C#N)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCC)c(Cl)c5)cc4)c3)cc2)cc1Cl
InChIInChI=1S/C47H45Cl2N3O6/c1-3-5-7-9-25-55-43-23-20-38(27-41(43)48)51-31-33-11-15-35(16-12-33)46(53)57-40-22-19-37(30-50)45(29-40)58-47(54)36-17-13-34(14-18-36)32-52-39-21-24-44(42(49)28-39)56-26-10-8-6-4-2/h11-24,27-29,31-32H,3-10,25-26H2,1-2H3/b51-31+,52-32+
InChIKeyBPKWFFKVOFMPOB-XUBDYVCFSA-N
MW818.80 g/mol
LogP12.72
Rot. Bonds20

About [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate

[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate (PubChem CID 101379626) has the molecular formula C47H45Cl2N3O6 and a molecular weight of 818.80 g/mol. Its IUPAC name is [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
PubChem CID101379626
Molecular FormulaC47H45Cl2N3O6
Molecular Weight818.80 g/mol
Exact Mass817.27
IUPAC Name[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(C#N)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCC)c(Cl)c5)cc4)c3)cc2)cc1Cl
InChIInChI=1S/C47H45Cl2N3O6/c1-3-5-7-9-25-55-43-23-20-38(27-41(43)48)51-31-33-11-15-35(16-12-33)46(53)57-40-22-19-37(30-50)45(29-40)58-47(54)36-17-13-34(14-18-36)32-52-39-21-24-44(42(49)28-39)56-26-10-8-6-4-2/h11-24,27-29,31-32H,3-10,25-26H2,1-2H3/b51-31+,52-32+
InChIKeyBPKWFFKVOFMPOB-XUBDYVCFSA-N
XLogP12.72
TPSA119.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.80
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153442
[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
[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
CID 101379622
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[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 [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate (CID 101379626) is [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate is CCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3ccc(C#N)c(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCC)c(Cl)c5)cc4)c3)cc2)cc1Cl.
What is the InChIKey of [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate?
The InChIKey is BPKWFFKVOFMPOB-XUBDYVCFSA-N. The full InChI is InChI=1S/C47H45Cl2N3O6/c1-3-5-7-9-25-55-43-23-20-38(27-41(43)48)51-31-33-11-15-35(16-12-33)46(53)57-40-22-19-37(30-50)45(29-40)58-47(54)36-17-13-34(14-18-36)32-52-39-21-24-44(42(49)28-39)56-26-10-8-6-4-2/h11-24,27-29,31-32H,3-10,25-26H2,1-2H3/b51-31+,52-32+.
What are the key properties of [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate?
[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate has a molecular weight of 818.80 g/mol, XLogP of 12.72, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101379626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).