tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate

C24H24ClF2NO3 — CID 126525784

IUPACtert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C24H24ClF2NO3/c1-24(2,3)31-23(30)19(13-15-7-5-4-6-8-15)28-12-11-16(14-20(28)29)21-18(26)10-9-17(25)22(21)27/h4-10,14,19H,11-13H2,1-3H3
InChIKeyFDRITYXUSVALNJ-UHFFFAOYSA-N
MW447.91 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate

tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate (PubChem CID 126525784) has the molecular formula C24H24ClF2NO3 and a molecular weight of 447.91 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate
PubChem CID126525784
Molecular FormulaC24H24ClF2NO3
Molecular Weight447.91 g/mol
Exact Mass447.14
IUPAC Nametert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C24H24ClF2NO3/c1-24(2,3)31-23(30)19(13-15-7-5-4-6-8-15)28-12-11-16(14-20(28)29)21-18(26)10-9-17(25)22(21)27/h4-10,14,19H,11-13H2,1-3H3
InChIKeyFDRITYXUSVALNJ-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.91
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate (CID 126525784) is tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O.
What is the InChIKey of tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate?
The InChIKey is FDRITYXUSVALNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2NO3/c1-24(2,3)31-23(30)19(13-15-7-5-4-6-8-15)28-12-11-16(14-20(28)29)21-18(26)10-9-17(25)22(21)27/h4-10,14,19H,11-13H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate?
tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate has a molecular weight of 447.91 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 126525784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).