5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one

C18H14ClNO3 — CID 52918982

IUPAC5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2ccc(OC3CCc4cc(Cl)ccc43)cc2)o[nH]1
InChIInChI=1S/C18H14ClNO3/c19-13-4-7-15-12(9-13)3-8-16(15)22-14-5-1-11(2-6-14)17-10-18(21)20-23-17/h1-2,4-7,9-10,16H,3,8H2,(H,20,21)
InChIKeySXYWYKBTEKMIQD-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.35
Rot. Bonds3

About 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one

5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one (PubChem CID 52918982) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one
PubChem CID52918982
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2ccc(OC3CCc4cc(Cl)ccc43)cc2)o[nH]1
InChIInChI=1S/C18H14ClNO3/c19-13-4-7-15-12(9-13)3-8-16(15)22-14-5-1-11(2-6-14)17-10-18(21)20-23-17/h1-2,4-7,9-10,16H,3,8H2,(H,20,21)
InChIKeySXYWYKBTEKMIQD-UHFFFAOYSA-N
XLogP4.35
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one (CID 52918982) is 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one is O=c1cc(-c2ccc(OC3CCc4cc(Cl)ccc43)cc2)o[nH]1.
What is the InChIKey of 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one?
The InChIKey is SXYWYKBTEKMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-13-4-7-15-12(9-13)3-8-16(15)22-14-5-1-11(2-6-14)17-10-18(21)20-23-17/h1-2,4-7,9-10,16H,3,8H2,(H,20,21).
What are the key properties of 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one?
5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one has a molecular weight of 327.77 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one is sourced from PubChem (CID 52918982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).