ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate

C18H19F2NO4 — CID 14770868

IUPACethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C2=CCN(C(C)=O)CC2)cc1F
InChIInChI=1S/C18H19F2NO4/c1-3-25-18(24)10-17(23)14-9-15(19)13(8-16(14)20)12-4-6-21(7-5-12)11(2)22/h4,8-9H,3,5-7,10H2,1-2H3
InChIKeyGWACMQOKAQHZJR-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.74
Rot. Bonds5

About ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate

ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate (PubChem CID 14770868) has the molecular formula C18H19F2NO4 and a molecular weight of 351.35 g/mol. Its IUPAC name is ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate
PubChem CID14770868
Molecular FormulaC18H19F2NO4
Molecular Weight351.35 g/mol
Exact Mass351.13
IUPAC Nameethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C2=CCN(C(C)=O)CC2)cc1F
InChIInChI=1S/C18H19F2NO4/c1-3-25-18(24)10-17(23)14-9-15(19)13(8-16(14)20)12-4-6-21(7-5-12)11(2)22/h4,8-9H,3,5-7,10H2,1-2H3
InChIKeyGWACMQOKAQHZJR-UHFFFAOYSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate (CID 14770868) is ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(C2=CCN(C(C)=O)CC2)cc1F.
What is the InChIKey of ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate?
The InChIKey is GWACMQOKAQHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4/c1-3-25-18(24)10-17(23)14-9-15(19)13(8-16(14)20)12-4-6-21(7-5-12)11(2)22/h4,8-9H,3,5-7,10H2,1-2H3.
What are the key properties of ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate?
ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate has a molecular weight of 351.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2,5-difluorophenyl]-3-oxopropanoate is sourced from PubChem (CID 14770868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).