5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid

C27H33NO4 — CID 23301330

IUPAC5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
SMILESO=C(O)CCCCC1CCN(CCC=C2c3ccccc3OCOc3ccccc32)CC1
InChIInChI=1S/C27H33NO4/c29-27(30)14-6-1-8-21-15-18-28(19-16-21)17-7-11-22-23-9-2-4-12-25(23)31-20-32-26-13-5-3-10-24(22)26/h2-5,9-13,21H,1,6-8,14-20H2,(H,29,30)
InChIKeyCXWPMTCUQHFUBN-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.59
Rot. Bonds8

About 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid

5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid (PubChem CID 23301330) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
PubChem CID23301330
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
SMILESO=C(O)CCCCC1CCN(CCC=C2c3ccccc3OCOc3ccccc32)CC1
InChIInChI=1S/C27H33NO4/c29-27(30)14-6-1-8-21-15-18-28(19-16-21)17-7-11-22-23-9-2-4-12-25(23)31-20-32-26-13-5-3-10-24(22)26/h2-5,9-13,21H,1,6-8,14-20H2,(H,29,30)
InChIKeyCXWPMTCUQHFUBN-UHFFFAOYSA-N
XLogP5.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid (CID 23301330) is 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid is O=C(O)CCCCC1CCN(CCC=C2c3ccccc3OCOc3ccccc32)CC1.
What is the InChIKey of 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid?
The InChIKey is CXWPMTCUQHFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c29-27(30)14-6-1-8-21-15-18-28(19-16-21)17-7-11-22-23-9-2-4-12-25(23)31-20-32-26-13-5-3-10-24(22)26/h2-5,9-13,21H,1,6-8,14-20H2,(H,29,30).
What are the key properties of 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid?
5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid has a molecular weight of 435.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid is sourced from PubChem (CID 23301330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).