[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate

C63H79N3O6 — CID 101269649

IUPAC[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C63H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-46-69-57-42-30-51(31-43-57)49-65-55-38-34-53(35-39-55)62(67)71-60-28-27-29-61(59(60)48-64)72-63(68)54-36-40-56(41-37-54)66-50-52-32-44-58(45-33-52)70-47-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-45,49-50H,3-26,46-47H2,1-2H3/b65-49+,66-50+
InChIKeyHUMSNXOVCSJUSE-VCMJGMQVSA-N
MW974.34 g/mol
LogP17.66
Rot. Bonds36

About [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate

[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate (PubChem CID 101269649) has the molecular formula C63H79N3O6 and a molecular weight of 974.34 g/mol. Its IUPAC name is [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
PubChem CID101269649
Molecular FormulaC63H79N3O6
Molecular Weight974.34 g/mol
Exact Mass973.60
IUPAC Name[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C63H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-46-69-57-42-30-51(31-43-57)49-65-55-38-34-53(35-39-55)62(67)71-60-28-27-29-61(59(60)48-64)72-63(68)54-36-40-56(41-37-54)66-50-52-32-44-58(45-33-52)70-47-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-45,49-50H,3-26,46-47H2,1-2H3/b65-49+,66-50+
InChIKeyHUMSNXOVCSJUSE-VCMJGMQVSA-N
XLogP17.66
TPSA119.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.34
LogP ≤ 517.66
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

[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387991
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[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-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate?
The IUPAC name of [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate (CID 101269649) is [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate is CCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3C#N)cc2)cc1.
What is the InChIKey of [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate?
The InChIKey is HUMSNXOVCSJUSE-VCMJGMQVSA-N. The full InChI is InChI=1S/C63H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-46-69-57-42-30-51(31-43-57)49-65-55-38-34-53(35-39-55)62(67)71-60-28-27-29-61(59(60)48-64)72-63(68)54-36-40-56(41-37-54)66-50-52-32-44-58(45-33-52)70-47-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-45,49-50H,3-26,46-47H2,1-2H3/b65-49+,66-50+.
What are the key properties of [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate?
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate has a molecular weight of 974.34 g/mol, XLogP of 17.66, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101269649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).