ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate

C14H14F2INO3 — CID 53470791

IUPACethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc(I)c(F)cc1F
InChIInChI=1S/C14H14F2INO3/c1-4-21-14(20)9(7-18(2)3)13(19)8-5-12(17)11(16)6-10(8)15/h5-7H,4H2,1-3H3/b9-7-
InChIKeyASTNXCCOMRJHFX-CLFYSBASSA-N
MW409.17 g/mol
LogP2.76
Rot. Bonds5

About ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 53470791) has the molecular formula C14H14F2INO3 and a molecular weight of 409.17 g/mol. Its IUPAC name is ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID53470791
Molecular FormulaC14H14F2INO3
Molecular Weight409.17 g/mol
Exact Mass409.00
IUPAC Nameethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc(I)c(F)cc1F
InChIInChI=1S/C14H14F2INO3/c1-4-21-14(20)9(7-18(2)3)13(19)8-5-12(17)11(16)6-10(8)15/h5-7H,4H2,1-3H3/b9-7-
InChIKeyASTNXCCOMRJHFX-CLFYSBASSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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'}

Analyze ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 53470791) is ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(I)c(F)cc1F.
What is the InChIKey of ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is ASTNXCCOMRJHFX-CLFYSBASSA-N. The full InChI is InChI=1S/C14H14F2INO3/c1-4-21-14(20)9(7-18(2)3)13(19)8-5-12(17)11(16)6-10(8)15/h5-7H,4H2,1-3H3/b9-7-.
What are the key properties of ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 409.17 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2,4-difluoro-5-iodobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 53470791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).