ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate

C14H16FNO3 — CID 11402855

IUPACethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1F
InChIInChI=1S/C14H16FNO3/c1-4-19-14(18)11(9-16(2)3)13(17)10-7-5-6-8-12(10)15/h5-9H,4H2,1-3H3/b11-9-
InChIKeyNPSZDIHTNBRANI-LUAWRHEFSA-N
MW265.28 g/mol
LogP2.02
Rot. Bonds5

About ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate

ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate (PubChem CID 11402855) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate
PubChem CID11402855
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nameethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1F
InChIInChI=1S/C14H16FNO3/c1-4-19-14(18)11(9-16(2)3)13(17)10-7-5-6-8-12(10)15/h5-9H,4H2,1-3H3/b11-9-
InChIKeyNPSZDIHTNBRANI-LUAWRHEFSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate (CID 11402855) is ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1ccccc1F.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate?
The InChIKey is NPSZDIHTNBRANI-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-4-19-14(18)11(9-16(2)3)13(17)10-7-5-6-8-12(10)15/h5-9H,4H2,1-3H3/b11-9-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate?
ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate has a molecular weight of 265.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-2-(2-fluorobenzoyl)prop-2-enoate is sourced from PubChem (CID 11402855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).