2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one

C18H15F3O2 — CID 166439641

IUPAC2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc(CC2Cc3cccc(C(F)(F)F)c3C2=O)cc1
InChIInChI=1S/C18H15F3O2/c1-23-14-7-5-11(6-8-14)9-13-10-12-3-2-4-15(18(19,20)21)16(12)17(13)22/h2-8,13H,9-10H2,1H3
InChIKeyDPYOOJAAUXJHKP-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.31
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one

2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 166439641) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID166439641
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILESCOc1ccc(CC2Cc3cccc(C(F)(F)F)c3C2=O)cc1
InChIInChI=1S/C18H15F3O2/c1-23-14-7-5-11(6-8-14)9-13-10-12-3-2-4-15(18(19,20)21)16(12)17(13)22/h2-8,13H,9-10H2,1H3
InChIKeyDPYOOJAAUXJHKP-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 166439641) is 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one is COc1ccc(CC2Cc3cccc(C(F)(F)F)c3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is DPYOOJAAUXJHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-23-14-7-5-11(6-8-14)9-13-10-12-3-2-4-15(18(19,20)21)16(12)17(13)22/h2-8,13H,9-10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one?
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 320.31 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 166439641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).