N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide

C30H28N6O8 — CID 21234184

IUPACN-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
SMILESCC(=C/c1ccc(/C=C(C)/C=N\NC(=O)COc2ccccc2[N+](=O)[O-])cc1)/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H28N6O8/c1-21(17-31-33-29(37)19-43-27-9-5-3-7-25(27)35(39)40)15-23-11-13-24(14-12-23)16-22(2)18-32-34-30(38)20-44-28-10-6-4-8-26(28)36(41)42/h3-18H,19-20H2,1-2H3,(H,33,37)(H,34,38)/b21-15-,22-16+,31-17+,32-18-
InChIKeyDFLQRIMEJADKFG-XSHWWXQESA-N
MW600.59 g/mol
LogP4.67
Rot. Bonds14

About N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide

N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide (PubChem CID 21234184) has the molecular formula C30H28N6O8 and a molecular weight of 600.59 g/mol. Its IUPAC name is N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
PubChem CID21234184
Molecular FormulaC30H28N6O8
Molecular Weight600.59 g/mol
Exact Mass600.20
IUPAC NameN-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide
SMILESCC(=C/c1ccc(/C=C(C)/C=N\NC(=O)COc2ccccc2[N+](=O)[O-])cc1)/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C30H28N6O8/c1-21(17-31-33-29(37)19-43-27-9-5-3-7-25(27)35(39)40)15-23-11-13-24(14-12-23)16-22(2)18-32-34-30(38)20-44-28-10-6-4-8-26(28)36(41)42/h3-18H,19-20H2,1-2H3,(H,33,37)(H,34,38)/b21-15-,22-16+,31-17+,32-18-
InChIKeyDFLQRIMEJADKFG-XSHWWXQESA-N
XLogP4.67
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(2-methylphenoxy)-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 51060573
2-(2-bromo-4-nitrophenoxy)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 46502473
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
2-(2-cyanophenoxy)-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129438375
2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 171980830
2-(2-nitrophenoxy)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 7720091
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077
[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1165546
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide (CID 21234184) is N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide is CC(=C/c1ccc(/C=C(C)/C=N\NC(=O)COc2ccccc2[N+](=O)[O-])cc1)/C=N/NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is DFLQRIMEJADKFG-XSHWWXQESA-N. The full InChI is InChI=1S/C30H28N6O8/c1-21(17-31-33-29(37)19-43-27-9-5-3-7-25(27)35(39)40)15-23-11-13-24(14-12-23)16-22(2)18-32-34-30(38)20-44-28-10-6-4-8-26(28)36(41)42/h3-18H,19-20H2,1-2H3,(H,33,37)(H,34,38)/b21-15-,22-16+,31-17+,32-18-.
What are the key properties of N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide?
N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 600.59 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-2-methyl-3-[4-[(Z,3E)-2-methyl-3-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 21234184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).