(E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide

C16H13FN2O3 — CID 2163316

IUPAC(E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3/c17-14-7-4-13(5-8-14)11-18-16(20)9-6-12-2-1-3-15(10-12)19(21)22/h1-10H,11H2,(H,18,20)/b9-6+
InChIKeyBDAKRWXFKDACTC-RMKNXTFCSA-N
MW300.29 g/mol
LogP3.06
Rot. Bonds5

About (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2163316) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2163316
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name(E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3/c17-14-7-4-13(5-8-14)11-18-16(20)9-6-12-2-1-3-15(10-12)19(21)22/h1-10H,11H2,(H,18,20)/b9-6+
InChIKeyBDAKRWXFKDACTC-RMKNXTFCSA-N
XLogP3.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide (CID 2163316) is (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccc(F)cc1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is BDAKRWXFKDACTC-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-14-7-4-13(5-8-14)11-18-16(20)9-6-12-2-1-3-15(10-12)19(21)22/h1-10H,11H2,(H,18,20)/b9-6+.
What are the key properties of (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 300.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2163316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).