2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate

C82H104N2O8 — CID 101490272

IUPAC2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate
SMILESCCC(C)COC(=O)c1ccc(-c2ccc(OCCCCCCCCCCCCOc3ccc(/C=N/c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCOc6ccc(-c7ccc(C(=O)OCC(C)CC)cc7)cc6)c(C)c5)cc4)cc3C)cc2)cc1
InChIInChI=1S/C82H104N2O8/c1-7-63(3)61-91-81(85)73-35-31-69(32-36-73)71-39-47-77(48-40-71)87-53-25-21-17-13-9-11-15-19-23-27-55-89-79-51-29-67(57-65(79)5)59-83-75-43-45-76(46-44-75)84-60-68-30-52-80(66(6)58-68)90-56-28-24-20-16-12-10-14-18-22-26-54-88-78-49-41-72(42-50-78)70-33-37-74(38-34-70)82(86)92-62-64(4)8-2/h29-52,57-60,63-64H,7-28,53-56,61-62H2,1-6H3/b83-59+,84-60+
InChIKeyCLOWZLVMSBREME-STMJXHIDSA-N
MW1245.74 g/mol
LogP22.26
Rot. Bonds44

About 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate

2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate (PubChem CID 101490272) has the molecular formula C82H104N2O8 and a molecular weight of 1245.74 g/mol. Its IUPAC name is 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate
PubChem CID101490272
Molecular FormulaC82H104N2O8
Molecular Weight1245.74 g/mol
Exact Mass1244.78
IUPAC Name2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate
SMILESCCC(C)COC(=O)c1ccc(-c2ccc(OCCCCCCCCCCCCOc3ccc(/C=N/c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCOc6ccc(-c7ccc(C(=O)OCC(C)CC)cc7)cc6)c(C)c5)cc4)cc3C)cc2)cc1
InChIInChI=1S/C82H104N2O8/c1-7-63(3)61-91-81(85)73-35-31-69(32-36-73)71-39-47-77(48-40-71)87-53-25-21-17-13-9-11-15-19-23-27-55-89-79-51-29-67(57-65(79)5)59-83-75-43-45-76(46-44-75)84-60-68-30-52-80(66(6)58-68)90-56-28-24-20-16-12-10-14-18-22-26-54-88-78-49-41-72(42-50-78)70-33-37-74(38-34-70)82(86)92-62-64(4)8-2/h29-52,57-60,63-64H,7-28,53-56,61-62H2,1-6H3/b83-59+,84-60+
InChIKeyCLOWZLVMSBREME-STMJXHIDSA-N
XLogP22.26
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.74
LogP ≤ 522.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate with MolForge

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Related Compounds

2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136748050
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[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
(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
CID 89384925
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
CID 101379622
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate?
The IUPAC name of 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate (CID 101490272) is 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate.
What is the SMILES notation for 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate?
The canonical SMILES for 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate is CCC(C)COC(=O)c1ccc(-c2ccc(OCCCCCCCCCCCCOc3ccc(/C=N/c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCOc6ccc(-c7ccc(C(=O)OCC(C)CC)cc7)cc6)c(C)c5)cc4)cc3C)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate?
The InChIKey is CLOWZLVMSBREME-STMJXHIDSA-N. The full InChI is InChI=1S/C82H104N2O8/c1-7-63(3)61-91-81(85)73-35-31-69(32-36-73)71-39-47-77(48-40-71)87-53-25-21-17-13-9-11-15-19-23-27-55-89-79-51-29-67(57-65(79)5)59-83-75-43-45-76(46-44-75)84-60-68-30-52-80(66(6)58-68)90-56-28-24-20-16-12-10-14-18-22-26-54-88-78-49-41-72(42-50-78)70-33-37-74(38-34-70)82(86)92-62-64(4)8-2/h29-52,57-60,63-64H,7-28,53-56,61-62H2,1-6H3/b83-59+,84-60+.
What are the key properties of 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate?
2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate has a molecular weight of 1245.74 g/mol, XLogP of 22.26, 44 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[4-[12-[2-methyl-4-[[4-[[3-methyl-4-[12-[4-[4-(2-methylbutoxycarbonyl)phenyl]phenoxy]dodecoxy]phenyl]methylideneamino]phenyl]iminomethyl]phenoxy]dodecoxy]phenyl]benzoate is sourced from PubChem (CID 101490272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).