3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

C18H17FN2O5 — CID 76860578

IUPAC3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OC
InChIInChI=1S/C18H17FN2O5/c1-3-26-16-8-4-12(10-17(16)25-2)5-9-18(22)20-15-11-13(21(23)24)6-7-14(15)19/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyXHWKWGIRIGZFEQ-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.79
Rot. Bonds7

About 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (PubChem CID 76860578) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
PubChem CID76860578
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(C=CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OC
InChIInChI=1S/C18H17FN2O5/c1-3-26-16-8-4-12(10-17(16)25-2)5-9-18(22)20-15-11-13(21(23)24)6-7-14(15)19/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyXHWKWGIRIGZFEQ-UHFFFAOYSA-N
XLogP3.79
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
3-(4-ethoxy-3-methoxyphenyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3595404
3-(4-ethoxy-3-methoxyphenyl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 55813949
N-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 75618226
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
(E)-N-(5-cyano-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 49183329
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (CID 76860578) is 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is CCOc1ccc(C=CC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The InChIKey is XHWKWGIRIGZFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-3-26-16-8-4-12(10-17(16)25-2)5-9-18(22)20-15-11-13(21(23)24)6-7-14(15)19/h4-11H,3H2,1-2H3,(H,20,22).
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide has a molecular weight of 360.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76860578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).