[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate

C33H30N6O8 — CID 3627330

IUPAC[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cc2ccc(OC(=O)CC)c(C=NNc3ccc([N+](=O)[O-])cc3)c2)cc1C=NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H30N6O8/c1-3-32(40)46-30-15-5-22(18-24(30)20-34-36-26-7-11-28(12-8-26)38(42)43)17-23-6-16-31(47-33(41)4-2)25(19-23)21-35-37-27-9-13-29(14-10-27)39(44)45/h5-16,18-21,36-37H,3-4,17H2,1-2H3
InChIKeyBHDBEHRXNSCNJA-UHFFFAOYSA-N
MW638.64 g/mol
LogP6.62
Rot. Bonds14

About [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate

[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate (PubChem CID 3627330) has the molecular formula C33H30N6O8 and a molecular weight of 638.64 g/mol. Its IUPAC name is [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
PubChem CID3627330
Molecular FormulaC33H30N6O8
Molecular Weight638.64 g/mol
Exact Mass638.21
IUPAC Name[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(Cc2ccc(OC(=O)CC)c(C=NNc3ccc([N+](=O)[O-])cc3)c2)cc1C=NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H30N6O8/c1-3-32(40)46-30-15-5-22(18-24(30)20-34-36-26-7-11-28(12-8-26)38(42)43)17-23-6-16-31(47-33(41)4-2)25(19-23)21-35-37-27-9-13-29(14-10-27)39(44)45/h5-16,18-21,36-37H,3-4,17H2,1-2H3
InChIKeyBHDBEHRXNSCNJA-UHFFFAOYSA-N
XLogP6.62
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.62
H-Bond Donors ≤ 52
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

[4-[[4-benzoyloxy-3-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl]methyl]-2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 56696784
[2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 171978695
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
CID 27235822
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
CID 126059475
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate?
The IUPAC name of [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate (CID 3627330) is [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate.
What is the SMILES notation for [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate?
The canonical SMILES for [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate is CCC(=O)Oc1ccc(Cc2ccc(OC(=O)CC)c(C=NNc3ccc([N+](=O)[O-])cc3)c2)cc1C=NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate?
The InChIKey is BHDBEHRXNSCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O8/c1-3-32(40)46-30-15-5-22(18-24(30)20-34-36-26-7-11-28(12-8-26)38(42)43)17-23-6-16-31(47-33(41)4-2)25(19-23)21-35-37-27-9-13-29(14-10-27)39(44)45/h5-16,18-21,36-37H,3-4,17H2,1-2H3.
What are the key properties of [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate?
[2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate has a molecular weight of 638.64 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-[[3-[[(4-nitrophenyl)hydrazinylidene]methyl]-4-propanoyloxyphenyl]methyl]phenyl] propanoate is sourced from PubChem (CID 3627330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).