methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate

C17H16N2O6 — CID 9070855

IUPACmethyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H16N2O6/c1-24-17(21)10-8-15-6-5-14(25-15)7-9-16(20)18-12-3-2-4-13(11-12)19(22)23/h2-7,9,11H,8,10H2,1H3,(H,18,20)/b9-7+
InChIKeyOOVVTXPQJJHSNX-VQHVLOKHSA-N
MW344.32 g/mol
LogP2.95
Rot. Bonds7

About methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate

methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate (PubChem CID 9070855) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
PubChem CID9070855
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C17H16N2O6/c1-24-17(21)10-8-15-6-5-14(25-15)7-9-16(20)18-12-3-2-4-13(11-12)19(22)23/h2-7,9,11H,8,10H2,1H3,(H,18,20)/b9-7+
InChIKeyOOVVTXPQJJHSNX-VQHVLOKHSA-N
XLogP2.95
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 963710
methyl 3-[5-[(E)-3-(2-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9074458
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959
(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 45051319
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid
CID 4892827
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1223760
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate (CID 9070855) is methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate is COC(=O)CCc1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
The InChIKey is OOVVTXPQJJHSNX-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-24-17(21)10-8-15-6-5-14(25-15)7-9-16(20)18-12-3-2-4-13(11-12)19(22)23/h2-7,9,11H,8,10H2,1H3,(H,18,20)/b9-7+.
What are the key properties of methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate?
methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate has a molecular weight of 344.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate is sourced from PubChem (CID 9070855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).