[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate

C36H26N4O10 — CID 5036166

IUPAC[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OC)cc5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C36H26N4O10/c1-47-29-13-5-25(6-14-29)35(41)49-33-17-3-23(19-31(33)39(43)44)21-37-27-9-11-28(12-10-27)38-22-24-4-18-34(32(20-24)40(45)46)50-36(42)26-7-15-30(48-2)16-8-26/h3-22H,1-2H3/b37-21+,38-22+
InChIKeyWOPOCRZDJHWATG-DITNJDIQSA-N
MW674.62 g/mol
LogP7.46
Rot. Bonds12

About [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate

[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate (PubChem CID 5036166) has the molecular formula C36H26N4O10 and a molecular weight of 674.62 g/mol. Its IUPAC name is [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
PubChem CID5036166
Molecular FormulaC36H26N4O10
Molecular Weight674.62 g/mol
Exact Mass674.16
IUPAC Name[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OC)cc5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C36H26N4O10/c1-47-29-13-5-25(6-14-29)35(41)49-33-17-3-23(19-31(33)39(43)44)21-37-27-9-11-28(12-10-27)38-22-24-4-18-34(32(20-24)40(45)46)50-36(42)26-7-15-30(48-2)16-8-26/h3-22H,1-2H3/b37-21+,38-22+
InChIKeyWOPOCRZDJHWATG-DITNJDIQSA-N
XLogP7.46
TPSA182.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 1244221
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(2,4-dimethylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244133
[4-[(4-methoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016503

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate (CID 5036166) is [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(OC)cc5)c([N+](=O)[O-])c4)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
The InChIKey is WOPOCRZDJHWATG-DITNJDIQSA-N. The full InChI is InChI=1S/C36H26N4O10/c1-47-29-13-5-25(6-14-29)35(41)49-33-17-3-23(19-31(33)39(43)44)21-37-27-9-11-28(12-10-27)38-22-24-4-18-34(32(20-24)40(45)46)50-36(42)26-7-15-30(48-2)16-8-26/h3-22H,1-2H3/b37-21+,38-22+.
What are the key properties of [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate?
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate has a molecular weight of 674.62 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate is sourced from PubChem (CID 5036166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).