[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate

C74H103N3O8 — CID 101269642

IUPAC[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCCCC)cc5)cc4)c3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C74H103N3O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-58-82-68-54-42-62(43-55-68)60-75-66-50-46-64(47-51-66)73(78)84-70-40-39-41-71(72(70)77(80)81)85-74(79)65-48-52-67(53-49-65)76-61-63-44-56-69(57-45-63)83-59-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-57,60-61H,3-38,58-59H2,1-2H3/b75-60+,76-61+
InChIKeyISSLXYFTJWKXPN-FNMLNUDYSA-N
MW1162.65 g/mol
LogP22.38
Rot. Bonds49

About [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate

[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate (PubChem CID 101269642) has the molecular formula C74H103N3O8 and a molecular weight of 1162.65 g/mol. Its IUPAC name is [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
PubChem CID101269642
Molecular FormulaC74H103N3O8
Molecular Weight1162.65 g/mol
Exact Mass1161.77
IUPAC Name[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCCCC)cc5)cc4)c3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C74H103N3O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-58-82-68-54-42-62(43-55-68)60-75-66-50-46-64(47-51-66)73(78)84-70-40-39-41-71(72(70)77(80)81)85-74(79)65-48-52-67(53-49-65)76-61-63-44-56-69(57-45-63)83-59-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-57,60-61H,3-38,58-59H2,1-2H3/b75-60+,76-61+
InChIKeyISSLXYFTJWKXPN-FNMLNUDYSA-N
XLogP22.38
TPSA138.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.65
LogP ≤ 522.38
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'}, {'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

dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153428
[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate
CID 101153427
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042811
[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
[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-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[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-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate?
The IUPAC name of [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate (CID 101269642) is [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate is CCCCCCCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCCCCCCCC)cc5)cc4)c3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate?
The InChIKey is ISSLXYFTJWKXPN-FNMLNUDYSA-N. The full InChI is InChI=1S/C74H103N3O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-58-82-68-54-42-62(43-55-68)60-75-66-50-46-64(47-51-66)73(78)84-70-40-39-41-71(72(70)77(80)81)85-74(79)65-48-52-67(53-49-65)76-61-63-44-56-69(57-45-63)83-59-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-57,60-61H,3-38,58-59H2,1-2H3/b75-60+,76-61+.
What are the key properties of [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate?
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate has a molecular weight of 1162.65 g/mol, XLogP of 22.38, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101269642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).