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4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one

C29H21ClF3NO2 — CID 158130879

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
SMILESO=C(CC1=CCc2ccc(F)cc21)CC(Cc1cc(F)cc(F)c1)c1ncoc1-c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClF3NO2/c30-22-6-3-19(4-7-22)29-28(34-16-36-29)21(9-17-10-24(32)14-25(33)11-17)13-26(35)12-20-2-1-18-5-8-23(31)15-27(18)20/h2-8,10-11,14-16,21H,1,9,12-13H2
InChIKeyTVRTWAKWZDBASX-UHFFFAOYSA-N
MW507.94 g/mol
LogP7.73
Rot. Bonds8

About 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one

4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one (PubChem CID 158130879) has the molecular formula C29H21ClF3NO2 and a molecular weight of 507.94 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
PubChem CID158130879
Molecular FormulaC29H21ClF3NO2
Molecular Weight507.94 g/mol
Exact Mass507.12
IUPAC Name4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
SMILESO=C(CC1=CCc2ccc(F)cc21)CC(Cc1cc(F)cc(F)c1)c1ncoc1-c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClF3NO2/c30-22-6-3-19(4-7-22)29-28(34-16-36-29)21(9-17-10-24(32)14-25(33)11-17)13-26(35)12-20-2-1-18-5-8-23(31)15-27(18)20/h2-8,10-11,14-16,21H,1,9,12-13H2
InChIKeyTVRTWAKWZDBASX-UHFFFAOYSA-N
XLogP7.73
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one (CID 158130879) is 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one is O=C(CC1=CCc2ccc(F)cc21)CC(Cc1cc(F)cc(F)c1)c1ncoc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?
The InChIKey is TVRTWAKWZDBASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3NO2/c30-22-6-3-19(4-7-22)29-28(34-16-36-29)21(9-17-10-24(32)14-25(33)11-17)13-26(35)12-20-2-1-18-5-8-23(31)15-27(18)20/h2-8,10-11,14-16,21H,1,9,12-13H2.
What are the key properties of 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?
4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one has a molecular weight of 507.94 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 158130879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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