[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate

C23H18N4O8 — CID 10874466

IUPAC[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C23H18N4O8/c1-14(28)34-19-8-3-16(4-9-19)23(17-5-10-20(11-6-17)35-15(2)29)25-24-21-12-7-18(26(30)31)13-22(21)27(32)33/h3-13,24H,1-2H3
InChIKeyMDIWAHHFBOFDLQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.22
Rot. Bonds8

About [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate

[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate (PubChem CID 10874466) has the molecular formula C23H18N4O8 and a molecular weight of 478.42 g/mol. Its IUPAC name is [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
PubChem CID10874466
Molecular FormulaC23H18N4O8
Molecular Weight478.42 g/mol
Exact Mass478.11
IUPAC Name[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C23H18N4O8/c1-14(28)34-19-8-3-16(4-9-19)23(17-5-10-20(11-6-17)35-15(2)29)25-24-21-12-7-18(26(30)31)13-22(21)27(32)33/h3-13,24H,1-2H3
InChIKeyMDIWAHHFBOFDLQ-UHFFFAOYSA-N
XLogP4.22
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
[4-[C-(4-acetyloxyphenyl)-N-(3-nitroanilino)carbonimidoyl]phenyl] acetate;N-[bis(4-chlorophenyl)methylideneamino]-3-nitroaniline;4-[C-(4-hydroxyphenyl)-N-(3-nitroanilino)carbonimidoyl]phenol
CID 159301927
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295

Frequently Asked Questions

What is the IUPAC name of [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate (CID 10874466) is [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate?
The InChIKey is MDIWAHHFBOFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O8/c1-14(28)34-19-8-3-16(4-9-19)23(17-5-10-20(11-6-17)35-15(2)29)25-24-21-12-7-18(26(30)31)13-22(21)27(32)33/h3-13,24H,1-2H3.
What are the key properties of [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate?
[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate has a molecular weight of 478.42 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate is sourced from PubChem (CID 10874466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).