3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one

C20H18F2O4 — CID 156728960

IUPAC3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(F)cccc(C2CC2)c1O.O=c1ccc(C2CC2)cc(F)c1O
InChIInChI=1S/2C10H9FO2/c11-8-5-7(6-1-2-6)3-4-9(12)10(8)13;11-8-3-1-2-7(6-4-5-6)9(12)10(8)13/h3-6H,1-2H2,(H,12,13);1-3,6H,4-5H2,(H,12,13)
InChIKeyRMWPATJHPSSKIS-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.54
Rot. Bonds2

About 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one

3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 156728960) has the molecular formula C20H18F2O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID156728960
Molecular FormulaC20H18F2O4
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(F)cccc(C2CC2)c1O.O=c1ccc(C2CC2)cc(F)c1O
InChIInChI=1S/2C10H9FO2/c11-8-5-7(6-1-2-6)3-4-9(12)10(8)13;11-8-3-1-2-7(6-4-5-6)9(12)10(8)13/h3-6H,1-2H2,(H,12,13);1-3,6H,4-5H2,(H,12,13)
InChIKeyRMWPATJHPSSKIS-UHFFFAOYSA-N
XLogP3.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 157394257
3-cyclopentyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 146178995
2-fluoro-6-(oxan-4-yl)phenol
CID 117104483
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
4-cyclododecyl-2-fluorophenol
CID 146306960
2-fluoro-4-(4-phenylcyclohexyl)benzoic acid
CID 18991194
carbonic acid;4-cyclopropyl-2-fluoro-1-phenylbenzene
CID 121300210
2,6-di(cyclobutyl)phenol
CID 57426118
4-cyclopropyl-3-fluorophenol
CID 83131228
5-amino-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 171365116
4-cyclooctyl-2,6-difluorophenol
CID 151133055
2-cyclopropyl-6-fluorobenzaldehyde
CID 87091239

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 156728960) is 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1c(F)cccc(C2CC2)c1O.O=c1ccc(C2CC2)cc(F)c1O.
What is the InChIKey of 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is RMWPATJHPSSKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9FO2/c11-8-5-7(6-1-2-6)3-4-9(12)10(8)13;11-8-3-1-2-7(6-4-5-6)9(12)10(8)13/h3-6H,1-2H2,(H,12,13);1-3,6H,4-5H2,(H,12,13).
What are the key properties of 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 360.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one;5-cyclopropyl-3-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 156728960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).