[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

C61H47Cl2N9O12 — CID 159301927

IUPAC[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
SMILESCC(=O)Oc1ccc(C(=NNc2cccc([N+](=O)[O-])c2)c2ccc(OC(C)=O)cc2)cc1.O=[N+]([O-])c1cccc(NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.O=[N+]([O-])c1cccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c1
InChIInChI=1S/C23H19N3O6.C19H13Cl2N3O2.C19H15N3O4/c1-15(27)31-21-10-6-17(7-11-21)23(18-8-12-22(13-9-18)32-16(2)28)25-24-19-4-3-5-20(14-19)26(29)30;20-15-8-4-13(5-9-15)19(14-6-10-16(21)11-7-14)23-22-17-2-1-3-18(12-17)24(25)26;23-17-8-4-13(5-9-17)19(14-6-10-18(24)11-7-14)21-20-15-2-1-3-16(12-15)22(25)26/h3-14,24H,1-2H3;1-12,22H;1-12,20,23-24H
InChIKeyLBLCBFBBDJZFGQ-UHFFFAOYSA-N
MW1169.00 g/mol
LogP13.95
Rot. Bonds17

About [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

[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 (PubChem CID 159301927) has the molecular formula C61H47Cl2N9O12 and a molecular weight of 1169.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159301927
Molecular FormulaC61H47Cl2N9O12
Molecular Weight1169.00 g/mol
Exact Mass1167.27
IUPAC Name[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
SMILESCC(=O)Oc1ccc(C(=NNc2cccc([N+](=O)[O-])c2)c2ccc(OC(C)=O)cc2)cc1.O=[N+]([O-])c1cccc(NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.O=[N+]([O-])c1cccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c1
InChIInChI=1S/C23H19N3O6.C19H13Cl2N3O2.C19H15N3O4/c1-15(27)31-21-10-6-17(7-11-21)23(18-8-12-22(13-9-18)32-16(2)28)25-24-19-4-3-5-20(14-19)26(29)30;20-15-8-4-13(5-9-15)19(14-6-10-16(21)11-7-14)23-22-17-2-1-3-18(12-17)24(25)26;23-17-8-4-13(5-9-17)19(14-6-10-18(24)11-7-14)21-20-15-2-1-3-16(12-15)22(25)26/h3-14,24H,1-2H3;1-12,22H;1-12,20,23-24H
InChIKeyLBLCBFBBDJZFGQ-UHFFFAOYSA-N
XLogP13.95
TPSA295.65 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.00
LogP ≤ 513.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
CID 10874466
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
CID 9077213
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
(4-chlorophenyl) acetate
CID 13410
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 41065885
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc(C(=NNc2cccc([N+](=O)[O-])c2)c2ccc(OC(C)=O)cc2)cc1.O=[N+]([O-])c1cccc(NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.O=[N+]([O-])c1cccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c1.
What is the InChIKey of [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?
The InChIKey is LBLCBFBBDJZFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6.C19H13Cl2N3O2.C19H15N3O4/c1-15(27)31-21-10-6-17(7-11-21)23(18-8-12-22(13-9-18)32-16(2)28)25-24-19-4-3-5-20(14-19)26(29)30;20-15-8-4-13(5-9-15)19(14-6-10-16(21)11-7-14)23-22-17-2-1-3-18(12-17)24(25)26;23-17-8-4-13(5-9-17)19(14-6-10-18(24)11-7-14)21-20-15-2-1-3-16(12-15)22(25)26/h3-14,24H,1-2H3;1-12,22H;1-12,20,23-24H.
What are the key properties of [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?
[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 has a molecular weight of 1169.00 g/mol, XLogP of 13.95, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159301927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).