7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one

C25H26FNO4 — CID 10502396

IUPAC7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one
SMILESCc1coc2cc(OCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc2c1=O
InChIInChI=1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3
InChIKeyZQIDWYHAGMEIHU-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.60
Rot. Bonds7

About 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one

7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one (PubChem CID 10502396) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one.

Molecular Properties

Compound Name7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one
PubChem CID10502396
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one
SMILESCc1coc2cc(OCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc2c1=O
InChIInChI=1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3
InChIKeyZQIDWYHAGMEIHU-UHFFFAOYSA-N
XLogP4.60
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
The IUPAC name of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one (CID 10502396) is 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one.
What is the SMILES notation for 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
The canonical SMILES for 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one is Cc1coc2cc(OCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc2c1=O.
What is the InChIKey of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
The InChIKey is ZQIDWYHAGMEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-17-16-31-23-15-21(7-8-22(23)24(17)28)30-14-2-11-27-12-9-19(10-13-27)25(29)18-3-5-20(26)6-4-18/h3-8,15-16,19H,2,9-14H2,1H3.
What are the key properties of 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one?
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one has a molecular weight of 423.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy]-3-methylchromen-4-one is sourced from PubChem (CID 10502396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).