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

C29H38N2O4 — CID 19594842

IUPAC4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
SMILESCCCCOc1cc(OCCC2CCCN2)cc2c1-c1c(OCCC3CCCN3)cccc1C2=O
InChIInChI=1S/C29H38N2O4/c1-2-3-15-34-26-19-22(33-16-11-20-7-5-13-30-20)18-24-28(26)27-23(29(24)32)9-4-10-25(27)35-17-12-21-8-6-14-31-21/h4,9-10,18-21,30-31H,2-3,5-8,11-17H2,1H3
InChIKeyHIAFLGTZDXRXCQ-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.12
Rot. Bonds12

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

4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one (PubChem CID 19594842) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one.

Molecular Properties

Compound Name4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
PubChem CID19594842
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one
SMILESCCCCOc1cc(OCCC2CCCN2)cc2c1-c1c(OCCC3CCCN3)cccc1C2=O
InChIInChI=1S/C29H38N2O4/c1-2-3-15-34-26-19-22(33-16-11-20-7-5-13-30-20)18-24-28(26)27-23(29(24)32)9-4-10-25(27)35-17-12-21-8-6-14-31-21/h4,9-10,18-21,30-31H,2-3,5-8,11-17H2,1H3
InChIKeyHIAFLGTZDXRXCQ-UHFFFAOYSA-N
XLogP5.12
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.12
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-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
The IUPAC name of 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one (CID 19594842) is 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one.
What is the SMILES notation for 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
The canonical SMILES for 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one is CCCCOc1cc(OCCC2CCCN2)cc2c1-c1c(OCCC3CCCN3)cccc1C2=O.
What is the InChIKey of 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
The InChIKey is HIAFLGTZDXRXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-2-3-15-34-26-19-22(33-16-11-20-7-5-13-30-20)18-24-28(26)27-23(29(24)32)9-4-10-25(27)35-17-12-21-8-6-14-31-21/h4,9-10,18-21,30-31H,2-3,5-8,11-17H2,1H3.
What are the key properties of 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one?
4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one has a molecular weight of 478.63 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,5-bis(2-pyrrolidin-2-ylethoxy)fluoren-9-one is sourced from PubChem (CID 19594842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).