ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate

C13H15Cl2FN2O2 — CID 54362947

IUPACethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H15Cl2FN2O2/c1-4-20-13(19)9(7-18(2)3)5-8-6-10(16)12(15)17-11(8)14/h6-7H,4-5H2,1-3H3
InChIKeyUNTYIAYQAQRJSI-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate

ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate (PubChem CID 54362947) has the molecular formula C13H15Cl2FN2O2 and a molecular weight of 321.18 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate
PubChem CID54362947
Molecular FormulaC13H15Cl2FN2O2
Molecular Weight321.18 g/mol
Exact Mass320.05
IUPAC Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H15Cl2FN2O2/c1-4-20-13(19)9(7-18(2)3)5-8-6-10(16)12(15)17-11(8)14/h6-7H,4-5H2,1-3H3
InChIKeyUNTYIAYQAQRJSI-UHFFFAOYSA-N
XLogP3.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate (CID 54362947) is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate is CCOC(=O)C(=CN(C)C)Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate?
The InChIKey is UNTYIAYQAQRJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O2/c1-4-20-13(19)9(7-18(2)3)5-8-6-10(16)12(15)17-11(8)14/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate?
ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate has a molecular weight of 321.18 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 54362947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).