5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one

C19H16F2O3 — CID 91010644

IUPAC5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one
SMILESCC(F)(F)Oc1ccc(OC2=CC(=O)CCc3ccccc32)cc1
InChIInChI=1S/C19H16F2O3/c1-19(20,21)24-16-10-8-15(9-11-16)23-18-12-14(22)7-6-13-4-2-3-5-17(13)18/h2-5,8-12H,6-7H2,1H3
InChIKeyMZRCSEXWQSZCHV-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.61
Rot. Bonds4

About 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one

5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one (PubChem CID 91010644) has the molecular formula C19H16F2O3 and a molecular weight of 330.33 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one
PubChem CID91010644
Molecular FormulaC19H16F2O3
Molecular Weight330.33 g/mol
Exact Mass330.11
IUPAC Name5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one
SMILESCC(F)(F)Oc1ccc(OC2=CC(=O)CCc3ccccc32)cc1
InChIInChI=1S/C19H16F2O3/c1-19(20,21)24-16-10-8-15(9-11-16)23-18-12-14(22)7-6-13-4-2-3-5-17(13)18/h2-5,8-12H,6-7H2,1H3
InChIKeyMZRCSEXWQSZCHV-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-fluorophenyl)phenoxy]-1H-naphthalen-2-one
CID 143958162
5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90797617
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
9,10-dihydrophenanthrene;ethane
CID 143759681
3-chloro-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 91239869
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90688171
7-methoxy-10H-phenanthren-9-one
CID 135042116
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
7-methyl-8,9-dihydrobenzo[7]annulen-5-one
CID 25023067
bicyclo[4.2.0]octa-1,3,5-triene;9H-fluorene
CID 161235205

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one?
The IUPAC name of 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one (CID 91010644) is 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one?
The canonical SMILES for 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one is CC(F)(F)Oc1ccc(OC2=CC(=O)CCc3ccccc32)cc1.
What is the InChIKey of 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one?
The InChIKey is MZRCSEXWQSZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O3/c1-19(20,21)24-16-10-8-15(9-11-16)23-18-12-14(22)7-6-13-4-2-3-5-17(13)18/h2-5,8-12H,6-7H2,1H3.
What are the key properties of 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one?
5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one has a molecular weight of 330.33 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one is sourced from PubChem (CID 91010644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).