1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one

C17H14Cl2N2O2 — CID 161448969

IUPAC1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one
SMILESO=C(Cc1cccnc1)CC1CON=C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O2/c18-15-4-3-12(8-16(15)19)17-13(10-23-21-17)7-14(22)6-11-2-1-5-20-9-11/h1-5,8-9,13H,6-7,10H2
InChIKeyWAGRPGRYXHKFBR-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.94
Rot. Bonds5

About 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one

1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one (PubChem CID 161448969) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one
PubChem CID161448969
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one
SMILESO=C(Cc1cccnc1)CC1CON=C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O2/c18-15-4-3-12(8-16(15)19)17-13(10-23-21-17)7-14(22)6-11-2-1-5-20-9-11/h1-5,8-9,13H,6-7,10H2
InChIKeyWAGRPGRYXHKFBR-UHFFFAOYSA-N
XLogP3.94
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one (CID 161448969) is 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one is O=C(Cc1cccnc1)CC1CON=C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one?
The InChIKey is WAGRPGRYXHKFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c18-15-4-3-12(8-16(15)19)17-13(10-23-21-17)7-14(22)6-11-2-1-5-20-9-11/h1-5,8-9,13H,6-7,10H2.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one?
1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one has a molecular weight of 349.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-4-yl]-3-pyridin-3-ylpropan-2-one is sourced from PubChem (CID 161448969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).