[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate

C50H53Cl2N3O8 — CID 101153428

IUPAC[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c3[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C50H53Cl2N3O8/c1-3-5-7-9-11-13-30-60-44-28-26-40(32-42(44)51)53-34-36-18-22-38(23-19-36)49(56)62-46-16-15-17-47(48(46)55(58)59)63-50(57)39-24-20-37(21-25-39)35-54-41-27-29-45(43(52)33-41)61-31-14-12-10-8-6-4-2/h15-29,32-35H,3-14,30-31H2,1-2H3/b53-34+,54-35+
InChIKeyALTQVNYEODTPHV-NCJBMTRTSA-N
MW894.89 g/mol
LogP14.32
Rot. Bonds25

About [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate

[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate (PubChem CID 101153428) has the molecular formula C50H53Cl2N3O8 and a molecular weight of 894.89 g/mol. Its IUPAC name is [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
PubChem CID101153428
Molecular FormulaC50H53Cl2N3O8
Molecular Weight894.89 g/mol
Exact Mass893.32
IUPAC Name[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c3[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C50H53Cl2N3O8/c1-3-5-7-9-11-13-30-60-44-28-26-40(32-42(44)51)53-34-36-18-22-38(23-19-36)49(56)62-46-16-15-17-47(48(46)55(58)59)63-50(57)39-24-20-37(21-25-39)35-54-41-27-29-45(43(52)33-41)61-31-14-12-10-8-6-4-2/h15-29,32-35H,3-14,30-31H2,1-2H3/b53-34+,54-35+
InChIKeyALTQVNYEODTPHV-NCJBMTRTSA-N
XLogP14.32
TPSA138.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.89
LogP ≤ 514.32
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'}

Analyze [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-chloro-3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101379625
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[2,4-dichloro-5-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate
CID 101153442
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
[4-chloro-3-[4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(3-chloro-4-dodecoxyphenyl)iminomethyl]benzoate
CID 101379624
[3-[4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoyl]oxy-4-cyanophenyl] 4-[(3-chloro-4-hexoxyphenyl)iminomethyl]benzoate
CID 101379626
[2,4-dichloro-5-[4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)iminomethyl]benzoate
CID 101379622
[3-[4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(4-dodecoxy-2-fluorophenyl)iminomethyl]benzoate
CID 101153427
[3-[4-[(E)-2-(3-chloro-4-decoxyphenyl)ethenyl]benzoyl]oxy-2-methylphenyl] 4-[(E)-2-(3-nitro-4-undecoxyphenyl)ethenyl]benzoate
CID 101476365
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The IUPAC name of [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate (CID 101153428) is [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate.
What is the SMILES notation for [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The canonical SMILES for [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate is CCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=N/c5ccc(OCCCCCCCC)c(Cl)c5)cc4)c3[N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
The InChIKey is ALTQVNYEODTPHV-NCJBMTRTSA-N. The full InChI is InChI=1S/C50H53Cl2N3O8/c1-3-5-7-9-11-13-30-60-44-28-26-40(32-42(44)51)53-34-36-18-22-38(23-19-36)49(56)62-46-16-15-17-47(48(46)55(58)59)63-50(57)39-24-20-37(21-25-39)35-54-41-27-29-45(43(52)33-41)61-31-14-12-10-8-6-4-2/h15-29,32-35H,3-14,30-31H2,1-2H3/b53-34+,54-35+.
What are the key properties of [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate?
[3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate has a molecular weight of 894.89 g/mol, XLogP of 14.32, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoyl]oxy-2-nitrophenyl] 4-[(3-chloro-4-octoxyphenyl)iminomethyl]benzoate is sourced from PubChem (CID 101153428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).