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

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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Related Compounds

(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-(3-pyridin-3-yl-2-pyridinyl)pentan-2-one
CID 152945139
2-chloro-4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
CID 147184600
4-[6-amino-3-(3-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
CID 149489425
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-(1-methylpyrazol-4-yl)-2-pyridinyl]pentan-2-one
CID 152976672
(1S)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethanamine;(S)-N-[(1R)-1-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide;(4R)-4-[4-(4-chlorophenyl)-1,2-oxazol-3-yl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;2-(6-fluoro-3H-inden-1-yl)acetic acid
CID 159735129
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one
CID 148914381
(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxyphenyl)-2-pyridinyl]pentan-2-one
CID 157220268
2-[1-tert-butylsulfinyl-3-(3,5-difluorophenyl)propan-2-yl]-3-(4-chlorophenyl)pyrazine;1-[3-(4-chlorophenyl)pyrazin-2-yl]-2-(3,5-difluorophenyl)ethanamine;4-[3-(4-chlorophenyl)pyrazin-2-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;2-(6-hydroxy-3H-inden-1-yl)acetic acid;methane;molecular hydrogen
CID 157200011
(4R)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one
CID 158575213
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]pyridine-2-carbonitrile
CID 158323800
(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[1-(4-methoxyphenyl)imidazol-2-yl]pentan-2-one
CID 158246258
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-methyl-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;5-methyl-1H-indene;2-(6-methyl-3H-inden-1-yl)acetic acid;methyl 2-(6-methyl-3H-inden-1-yl)acetate;methyl 2-(6-methyl-3H-inden-1-yl)-2-oxoacetate;hydrate
CID 161146848

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).