2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide

C18H17N3O4 — CID 171980830

IUPAC2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
SMILESCC(/C=C/c1ccccc1)=N\NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-14(11-12-15-7-3-2-4-8-15)19-20-18(22)13-25-17-10-6-5-9-16(17)21(23)24/h2-12H,13H2,1H3,(H,20,22)/b12-11+,19-14+
InChIKeyWRTHMYJJNXYILB-OTIKAVQOSA-N
MW339.35 g/mol
LogP3.18
Rot. Bonds7

About 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide

2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide (PubChem CID 171980830) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
PubChem CID171980830
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
SMILESCC(/C=C/c1ccccc1)=N\NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-14(11-12-15-7-3-2-4-8-15)19-20-18(22)13-25-17-10-6-5-9-16(17)21(23)24/h2-12H,13H2,1H3,(H,20,22)/b12-11+,19-14+
InChIKeyWRTHMYJJNXYILB-OTIKAVQOSA-N
XLogP3.18
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-2-nitrophenoxy)-N-(6-phenylhexa-3,5-dien-2-ylideneamino)acetamide
CID 2835475
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
N-[(Z)-1-(2-methylphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9466904
2-(2,4-dichlorophenoxy)-N-[(E)-[(Z)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 92913426
2-(2,6-dimethylphenoxy)-N-(4-phenylbut-3-en-2-ylideneamino)acetamide
CID 4599230
2-(2-nitrophenoxy)-N-[(Z)-1-(2,4,5-trimethylphenyl)ethylideneamino]acetamide
CID 9466938
2-(2-chlorophenoxy)-N-[(E)-[(3E,5E)-6-phenylhexa-3,5-dien-2-ylidene]amino]acetamide
CID 7325198
2-(2-cyanophenoxy)-N-[(Z)-[(3E,5E)-6-phenylhexa-3,5-dien-2-ylidene]amino]acetamide
CID 6261617
N-(4-phenylbut-3-en-2-ylideneamino)-2-(4-phenylmethoxyphenoxy)acetamide
CID 4606921
2-(2-nitrophenoxy)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 7720091
2-(2-nitrophenoxy)-N-[(Z)-1-(4-propan-2-ylphenyl)ethylideneamino]acetamide
CID 7571540
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9467197

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide?
The IUPAC name of 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide (CID 171980830) is 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide is CC(/C=C/c1ccccc1)=N\NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide?
The InChIKey is WRTHMYJJNXYILB-OTIKAVQOSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-14(11-12-15-7-3-2-4-8-15)19-20-18(22)13-25-17-10-6-5-9-16(17)21(23)24/h2-12H,13H2,1H3,(H,20,22)/b12-11+,19-14+.
What are the key properties of 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide?
2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide has a molecular weight of 339.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide is sourced from PubChem (CID 171980830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).