4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one

C31H42N2O4 — CID 19594649

IUPAC4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one
SMILESCCCCOc1ccc(OCCC2CCCCN2)c2c1-c1c(OCCC3CCCCN3)cccc1C2=O
InChIInChI=1S/C31H42N2O4/c1-2-3-19-35-26-13-14-27(37-21-16-23-10-5-7-18-33-23)30-29(26)28-24(31(30)34)11-8-12-25(28)36-20-15-22-9-4-6-17-32-22/h8,11-14,22-23,32-33H,2-7,9-10,15-21H2,1H3
InChIKeyTUCWGKIVYJCOTO-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.90
Rot. Bonds12

About 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one

4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one (PubChem CID 19594649) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one.

Molecular Properties

Compound Name4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one
PubChem CID19594649
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one
SMILESCCCCOc1ccc(OCCC2CCCCN2)c2c1-c1c(OCCC3CCCCN3)cccc1C2=O
InChIInChI=1S/C31H42N2O4/c1-2-3-19-35-26-13-14-27(37-21-16-23-10-5-7-18-33-23)30-29(26)28-24(31(30)34)11-8-12-25(28)36-20-15-22-9-4-6-17-32-22/h8,11-14,22-23,32-33H,2-7,9-10,15-21H2,1H3
InChIKeyTUCWGKIVYJCOTO-UHFFFAOYSA-N
XLogP5.90
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one?
The IUPAC name of 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one (CID 19594649) is 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one.
What is the SMILES notation for 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one?
The canonical SMILES for 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one is CCCCOc1ccc(OCCC2CCCCN2)c2c1-c1c(OCCC3CCCCN3)cccc1C2=O.
What is the InChIKey of 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one?
The InChIKey is TUCWGKIVYJCOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-2-3-19-35-26-13-14-27(37-21-16-23-10-5-7-18-33-23)30-29(26)28-24(31(30)34)11-8-12-25(28)36-20-15-22-9-4-6-17-32-22/h8,11-14,22-23,32-33H,2-7,9-10,15-21H2,1H3.
What are the key properties of 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one?
4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one has a molecular weight of 506.69 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,5-bis(2-piperidin-2-ylethoxy)fluoren-9-one is sourced from PubChem (CID 19594649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).