7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one

C17H21FO3 — CID 170534261

IUPAC7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1ccc(F)cc(OC2CC3(CC3)C2)c1=O
InChIInChI=1S/C17H21FO3/c1-2-3-8-20-14-5-4-12(18)9-15(16(14)19)21-13-10-17(11-13)6-7-17/h4-5,9,13H,2-3,6-8,10-11H2,1H3
InChIKeyPCZJBKDVDZAABI-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.69
Rot. Bonds6

About 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one

7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one (PubChem CID 170534261) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one
PubChem CID170534261
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1ccc(F)cc(OC2CC3(CC3)C2)c1=O
InChIInChI=1S/C17H21FO3/c1-2-3-8-20-14-5-4-12(18)9-15(16(14)19)21-13-10-17(11-13)6-7-17/h4-5,9,13H,2-3,6-8,10-11H2,1H3
InChIKeyPCZJBKDVDZAABI-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one (CID 170534261) is 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one is CCCCOc1ccc(F)cc(OC2CC3(CC3)C2)c1=O.
What is the InChIKey of 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is PCZJBKDVDZAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-2-3-8-20-14-5-4-12(18)9-15(16(14)19)21-13-10-17(11-13)6-7-17/h4-5,9,13H,2-3,6-8,10-11H2,1H3.
What are the key properties of 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one?
7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 292.35 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-4-fluoro-2-spiro[2.3]hexan-5-yloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).