dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate

C60H71N3O10 — CID 101387999

IUPACdodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(C(=O)OCCCCCCCCCCCC)cc5)cc4)c3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C60H71N3O10/c1-3-5-7-9-11-13-15-17-19-21-42-70-57(64)48-30-26-46(27-31-48)44-61-52-38-34-50(35-39-52)59(66)72-54-24-23-25-55(56(54)63(68)69)73-60(67)51-36-40-53(41-37-51)62-45-47-28-32-49(33-29-47)58(65)71-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43H2,1-2H3/b61-44+,62-45+
InChIKeyOHLNNCOEEIIKHC-ICYFBZDNSA-N
MW994.24 g/mol
LogP15.69
Rot. Bonds33

About dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate

dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate (PubChem CID 101387999) has the molecular formula C60H71N3O10 and a molecular weight of 994.24 g/mol. Its IUPAC name is dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate.

Molecular Properties

Compound Namedodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
PubChem CID101387999
Molecular FormulaC60H71N3O10
Molecular Weight994.24 g/mol
Exact Mass993.51
IUPAC Namedodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(C(=O)OCCCCCCCCCCCC)cc5)cc4)c3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C60H71N3O10/c1-3-5-7-9-11-13-15-17-19-21-42-70-57(64)48-30-26-46(27-31-48)44-61-52-38-34-50(35-39-52)59(66)72-54-24-23-25-55(56(54)63(68)69)73-60(67)51-36-40-53(41-37-51)62-45-47-28-32-49(33-29-47)58(65)71-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43H2,1-2H3/b61-44+,62-45+
InChIKeyOHLNNCOEEIIKHC-ICYFBZDNSA-N
XLogP15.69
TPSA173.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.24
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153428
decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387991
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
octyl 4-(benzylideneamino)benzoate
CID 21231557
[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate
CID 101153427
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate?
The IUPAC name of dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate (CID 101387999) is dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate.
What is the SMILES notation for dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate?
The canonical SMILES for dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(C(=O)OCCCCCCCCCCCC)cc5)cc4)c3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate?
The InChIKey is OHLNNCOEEIIKHC-ICYFBZDNSA-N. The full InChI is InChI=1S/C60H71N3O10/c1-3-5-7-9-11-13-15-17-19-21-42-70-57(64)48-30-26-46(27-31-48)44-61-52-38-34-50(35-39-52)59(66)72-54-24-23-25-55(56(54)63(68)69)73-60(67)51-36-40-53(41-37-51)62-45-47-28-32-49(33-29-47)58(65)71-43-22-20-18-16-14-12-10-8-6-4-2/h23-41,44-45H,3-22,42-43H2,1-2H3/b61-44+,62-45+.
What are the key properties of dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate?
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate has a molecular weight of 994.24 g/mol, XLogP of 15.69, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate is sourced from PubChem (CID 101387999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).