[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate

C60H74Cl2N2O6 — CID 101379622

IUPAC[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)c(C)c5)cc4)c(Cl)cc3Cl)cc2)cc1C
InChIInChI=1S/C60H74Cl2N2O6/c1-5-7-9-11-13-15-17-19-21-23-37-67-55-35-33-51(39-45(55)3)63-43-47-25-29-49(30-26-47)59(65)69-57-42-58(54(62)41-53(57)61)70-60(66)50-31-27-48(28-32-50)44-64-52-34-36-56(46(4)40-52)68-38-24-22-20-18-16-14-12-10-8-6-2/h25-36,39-44H,5-24,37-38H2,1-4H3/b63-43+,64-44+
InChIKeyBGQHDLABLMFYLN-GEPWDMARSA-N
MW990.17 g/mol
LogP18.15
Rot. Bonds32

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

[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate (PubChem CID 101379622) has the molecular formula C60H74Cl2N2O6 and a molecular weight of 990.17 g/mol. Its IUPAC name is [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
PubChem CID101379622
Molecular FormulaC60H74Cl2N2O6
Molecular Weight990.17 g/mol
Exact Mass988.49
IUPAC Name[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
SMILESCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)c(C)c5)cc4)c(Cl)cc3Cl)cc2)cc1C
InChIInChI=1S/C60H74Cl2N2O6/c1-5-7-9-11-13-15-17-19-21-23-37-67-55-35-33-51(39-45(55)3)63-43-47-25-29-49(30-26-47)59(65)69-57-42-58(54(62)41-53(57)61)70-60(66)50-31-27-48(28-32-50)44-64-52-34-36-56(46(4)40-52)68-38-24-22-20-18-16-14-12-10-8-6-2/h25-36,39-44H,5-24,37-38H2,1-4H3/b63-43+,64-44+
InChIKeyBGQHDLABLMFYLN-GEPWDMARSA-N
XLogP18.15
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.17
LogP ≤ 518.15
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
[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
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[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

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate?
The IUPAC name of [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate (CID 101379622) is [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate.
What is the SMILES notation for [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate?
The canonical SMILES for [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate is CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCCCCCC)c(C)c5)cc4)c(Cl)cc3Cl)cc2)cc1C.
What is the InChIKey of [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate?
The InChIKey is BGQHDLABLMFYLN-GEPWDMARSA-N. The full InChI is InChI=1S/C60H74Cl2N2O6/c1-5-7-9-11-13-15-17-19-21-23-37-67-55-35-33-51(39-45(55)3)63-43-47-25-29-49(30-26-47)59(65)69-57-42-58(54(62)41-53(57)61)70-60(66)50-31-27-48(28-32-50)44-64-52-34-36-56(46(4)40-52)68-38-24-22-20-18-16-14-12-10-8-6-2/h25-36,39-44H,5-24,37-38H2,1-4H3/b63-43+,64-44+.
What are the key properties of [2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate?
[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate has a molecular weight of 990.17 g/mol, XLogP of 18.15, 32 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-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101379622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).