3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one

C27H30FNO5 — CID 67779034

IUPAC3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one
SMILESCOc1cc2occ(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C27H30FNO5/c1-32-24-15-22-23(16-25(24)33-2)34-17-20(27(22)31)5-3-4-12-29-13-10-19(11-14-29)26(30)18-6-8-21(28)9-7-18/h6-9,15-17,19H,3-5,10-14H2,1-2H3
InChIKeyYETRUERWGCLVKQ-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.87
Rot. Bonds9

About 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one

3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one (PubChem CID 67779034) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one
PubChem CID67779034
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Name3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one
SMILESCOc1cc2occ(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C27H30FNO5/c1-32-24-15-22-23(16-25(24)33-2)34-17-20(27(22)31)5-3-4-12-29-13-10-19(11-14-29)26(30)18-6-8-21(28)9-7-18/h6-9,15-17,19H,3-5,10-14H2,1-2H3
InChIKeyYETRUERWGCLVKQ-UHFFFAOYSA-N
XLogP4.87
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one
CID 67779632
3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6,7-dimethoxychromen-4-one
CID 51000678
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
3-[3-(4-benzoylpiperidin-1-yl)propyl]-6-chlorochromen-4-one;hydrochloride
CID 159764856
(4-chlorophenyl)-[1-[6-(2,5-difluorophenyl)hexyl]piperidin-4-yl]methanone
CID 142018842
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
CID 18780670
(3,4-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 19811877
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one;hydrochloride
CID 18780669
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
CID 19747720

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
The IUPAC name of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one (CID 67779034) is 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one.
What is the SMILES notation for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
The canonical SMILES for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one is COc1cc2occ(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
The InChIKey is YETRUERWGCLVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-32-24-15-22-23(16-25(24)33-2)34-17-20(27(22)31)5-3-4-12-29-13-10-19(11-14-29)26(30)18-6-8-21(28)9-7-18/h6-9,15-17,19H,3-5,10-14H2,1-2H3.
What are the key properties of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one?
3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one has a molecular weight of 467.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 67779034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).