2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one

C28H26FNO2 — CID 15486920

IUPAC2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1(C)COC(c2ccc(F)cc2-c2ccc3c(c2)CCC(Cc2ccccc2)C3=O)=N1
InChIInChI=1S/C28H26FNO2/c1-28(2)17-32-27(30-28)24-13-11-22(29)16-25(24)20-10-12-23-19(15-20)8-9-21(26(23)31)14-18-6-4-3-5-7-18/h3-7,10-13,15-16,21H,8-9,14,17H2,1-2H3
InChIKeyCSZVXZULARHTRY-UHFFFAOYSA-N
MW427.52 g/mol
LogP6.04
Rot. Bonds4

About 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one

2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 15486920) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID15486920
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Name2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1(C)COC(c2ccc(F)cc2-c2ccc3c(c2)CCC(Cc2ccccc2)C3=O)=N1
InChIInChI=1S/C28H26FNO2/c1-28(2)17-32-27(30-28)24-13-11-22(29)16-25(24)20-10-12-23-19(15-20)8-9-21(26(23)31)14-18-6-4-3-5-7-18/h3-7,10-13,15-16,21H,8-9,14,17H2,1-2H3
InChIKeyCSZVXZULARHTRY-UHFFFAOYSA-N
XLogP6.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one (CID 15486920) is 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one is CC1(C)COC(c2ccc(F)cc2-c2ccc3c(c2)CCC(Cc2ccccc2)C3=O)=N1.
What is the InChIKey of 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is CSZVXZULARHTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-28(2)17-32-27(30-28)24-13-11-22(29)16-25(24)20-10-12-23-19(15-20)8-9-21(26(23)31)14-18-6-4-3-5-7-18/h3-7,10-13,15-16,21H,8-9,14,17H2,1-2H3.
What are the key properties of 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one?
2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 427.52 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-fluorophenyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 15486920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).