1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one

C17H17BrClFO2 — CID 10091641

IUPAC1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
SMILESCCCCC12CCc3c(cc(F)c(O)c3Cl)C1=C(Br)C(=O)C2
InChIInChI=1S/C17H17BrClFO2/c1-2-3-5-17-6-4-9-10(7-11(20)16(22)15(9)19)13(17)14(18)12(21)8-17/h7,22H,2-6,8H2,1H3
InChIKeyGEGRTGUVVLOGBT-UHFFFAOYSA-N
MW387.68 g/mol
LogP5.39
Rot. Bonds3

About 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one

1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one (PubChem CID 10091641) has the molecular formula C17H17BrClFO2 and a molecular weight of 387.68 g/mol. Its IUPAC name is 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
PubChem CID10091641
Molecular FormulaC17H17BrClFO2
Molecular Weight387.68 g/mol
Exact Mass386.01
IUPAC Name1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one
SMILESCCCCC12CCc3c(cc(F)c(O)c3Cl)C1=C(Br)C(=O)C2
InChIInChI=1S/C17H17BrClFO2/c1-2-3-5-17-6-4-9-10(7-11(20)16(22)15(9)19)13(17)14(18)12(21)8-17/h7,22H,2-6,8H2,1H3
InChIKeyGEGRTGUVVLOGBT-UHFFFAOYSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one with MolForge

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Related Compounds

(9aS)-4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 11949349
9a-butyl-8-chloro-4-ethyl-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 9923873
8-chloro-9a-ethyl-6-fluoro-7-hydroxy-4-methyl-2,9-dihydro-1H-fluoren-3-one
CID 9965937
9a-butyl-8-chloro-6-fluoro-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 9966971
9a-butyl-8-chloro-6-fluoro-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 9969805
9a-butyl-8-chloro-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 10269790
4-bromo-8-chloro-9a-ethyl-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10269850
4-bromo-8-chloro-9a-(cyclopentylmethyl)-6-fluoro-7-hydroxy-2,9-dihydro-1H-fluoren-3-one
CID 10273183
4-bromo-9a-butyl-8-chloro-6-fluoro-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
CID 10293600
4-bromo-8-chloro-6-fluoro-7-hydroxy-9a-methyl-2,9-dihydro-1H-fluoren-3-one
CID 23545778
8-chloro-6-fluoro-7-hydroxy-4,9a-dimethyl-2,9-dihydro-1H-fluoren-3-one
CID 23545794
8-chloro-6-fluoro-7-hydroxy-9a-methyl-4-(trifluoromethyl)-2,9-dihydro-1H-fluoren-3-one
CID 23545795

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
The IUPAC name of 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one (CID 10091641) is 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one.
What is the SMILES notation for 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
The canonical SMILES for 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one is CCCCC12CCc3c(cc(F)c(O)c3Cl)C1=C(Br)C(=O)C2.
What is the InChIKey of 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
The InChIKey is GEGRTGUVVLOGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFO2/c1-2-3-5-17-6-4-9-10(7-11(20)16(22)15(9)19)13(17)14(18)12(21)8-17/h7,22H,2-6,8H2,1H3.
What are the key properties of 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one?
1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one has a molecular weight of 387.68 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3a-butyl-6-chloro-8-fluoro-7-hydroxy-4,5-dihydro-3H-cyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 10091641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).