1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione

C19H27NO3 — CID 9208868

IUPAC1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C19H27NO3/c1-2-3-6-15-23-17-9-7-16(8-10-17)18(21)11-12-19(22)20-13-4-5-14-20/h7-10H,2-6,11-15H2,1H3
InChIKeyKGYLTNRSHPXPID-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.84
Rot. Bonds9

About 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione

1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 9208868) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID9208868
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C19H27NO3/c1-2-3-6-15-23-17-9-7-16(8-10-17)18(21)11-12-19(22)20-13-4-5-14-20/h7-10H,2-6,11-15H2,1H3
InChIKeyKGYLTNRSHPXPID-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.84
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 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione (CID 9208868) is 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione is CCCCCOc1ccc(C(=O)CCC(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is KGYLTNRSHPXPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-6-15-23-17-9-7-16(8-10-17)18(21)11-12-19(22)20-13-4-5-14-20/h7-10H,2-6,11-15H2,1H3.
What are the key properties of 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione?
1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 317.43 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 9208868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).