4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C29H26ClF2NO3 — CID 15390334

IUPAC4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3CCC4(CC3)OCC(c3ccc(Cl)cc3)O4)cc2)CO1
InChIInChI=1S/C29H26ClF2NO3/c30-22-10-8-21(9-11-22)26-17-35-29(36-26)14-12-19(13-15-29)18-4-6-20(7-5-18)25-16-34-28(33-25)27-23(31)2-1-3-24(27)32/h1-11,19,25-26H,12-17H2
InChIKeyLJWYJAHMBVYYBM-UHFFFAOYSA-N
MW509.98 g/mol
LogP7.28
Rot. Bonds4

About 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15390334) has the molecular formula C29H26ClF2NO3 and a molecular weight of 509.98 g/mol. Its IUPAC name is 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15390334
Molecular FormulaC29H26ClF2NO3
Molecular Weight509.98 g/mol
Exact Mass509.16
IUPAC Name4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3CCC4(CC3)OCC(c3ccc(Cl)cc3)O4)cc2)CO1
InChIInChI=1S/C29H26ClF2NO3/c30-22-10-8-21(9-11-22)26-17-35-29(36-26)14-12-19(13-15-29)18-4-6-20(7-5-18)25-16-34-28(33-25)27-23(31)2-1-3-24(27)32/h1-11,19,25-26H,12-17H2
InChIKeyLJWYJAHMBVYYBM-UHFFFAOYSA-N
XLogP7.28
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.98
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15390334) is 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(c2ccc(C3CCC4(CC3)OCC(c3ccc(Cl)cc3)O4)cc2)CO1.
What is the InChIKey of 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is LJWYJAHMBVYYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2NO3/c30-22-10-8-21(9-11-22)26-17-35-29(36-26)14-12-19(13-15-29)18-4-6-20(7-5-18)25-16-34-28(33-25)27-23(31)2-1-3-24(27)32/h1-11,19,25-26H,12-17H2.
What are the key properties of 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 509.98 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15390334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).