[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate

C20H23N3O5 — CID 56694947

IUPAC[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(O)c(C)c1C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5/c1-11(21-22-16-6-8-17(9-7-16)23(26)27)10-18-14(4)19(25)12(2)13(3)20(18)28-15(5)24/h6-9,22,25H,10H2,1-5H3/b21-11+
InChIKeyKEASUZHXDRCWSC-SRZZPIQSSA-N
MW385.42 g/mol
LogP4.18
Rot. Bonds6

About [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate

[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate (PubChem CID 56694947) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate
PubChem CID56694947
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(O)c(C)c1C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O5/c1-11(21-22-16-6-8-17(9-7-16)23(26)27)10-18-14(4)19(25)12(2)13(3)20(18)28-15(5)24/h6-9,22,25H,10H2,1-5H3/b21-11+
InChIKeyKEASUZHXDRCWSC-SRZZPIQSSA-N
XLogP4.18
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968
[2-[(2Z)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] benzoate
CID 6269804
N-[1-(5-methyl-1,2-oxazol-3-yl)propan-2-ylideneamino]-4-nitroaniline
CID 165351380
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
CID 7345773
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
4-nitro-N-[1-(5-nitrofuran-2-yl)ethylideneamino]aniline
CID 2831871
3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
CID 44669853

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate?
The IUPAC name of [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate (CID 56694947) is [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate.
What is the SMILES notation for [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate?
The canonical SMILES for [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate is CC(=O)Oc1c(C)c(C)c(O)c(C)c1C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate?
The InChIKey is KEASUZHXDRCWSC-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-11(21-22-16-6-8-17(9-7-16)23(26)27)10-18-14(4)19(25)12(2)13(3)20(18)28-15(5)24/h6-9,22,25H,10H2,1-5H3/b21-11+.
What are the key properties of [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate?
[4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate has a molecular weight of 385.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,3,5-trimethyl-6-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] acetate is sourced from PubChem (CID 56694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).