ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate

C14H15FINO3 — CID 11516661

IUPACethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1cc(I)ccc1F
InChIInChI=1S/C14H15FINO3/c1-4-20-14(19)11(8-17(2)3)13(18)10-7-9(16)5-6-12(10)15/h5-8H,4H2,1-3H3/b11-8+
InChIKeyWYMMAGKIAIXVEV-DHZHZOJOSA-N
MW391.18 g/mol
LogP2.62
Rot. Bonds5

About ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate

ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate (PubChem CID 11516661) has the molecular formula C14H15FINO3 and a molecular weight of 391.18 g/mol. Its IUPAC name is ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate
PubChem CID11516661
Molecular FormulaC14H15FINO3
Molecular Weight391.18 g/mol
Exact Mass391.01
IUPAC Nameethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1cc(I)ccc1F
InChIInChI=1S/C14H15FINO3/c1-4-20-14(19)11(8-17(2)3)13(18)10-7-9(16)5-6-12(10)15/h5-8H,4H2,1-3H3/b11-8+
InChIKeyWYMMAGKIAIXVEV-DHZHZOJOSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate (CID 11516661) is ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)C(=O)c1cc(I)ccc1F.
What is the InChIKey of ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate?
The InChIKey is WYMMAGKIAIXVEV-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15FINO3/c1-4-20-14(19)11(8-17(2)3)13(18)10-7-9(16)5-6-12(10)15/h5-8H,4H2,1-3H3/b11-8+.
What are the key properties of ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate?
ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate has a molecular weight of 391.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(dimethylamino)-2-(2-fluoro-5-iodobenzoyl)prop-2-enoate is sourced from PubChem (CID 11516661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).