3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one

C27H30FNO4 — CID 67779632

IUPAC3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one
SMILESCOc1ccc2oc(C)c(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)c2c1
InChIInChI=1S/C27H30FNO4/c1-18-23(27(31)24-17-22(32-2)10-11-25(24)33-18)5-3-4-14-29-15-12-20(13-16-29)26(30)19-6-8-21(28)9-7-19/h6-11,17,20H,3-5,12-16H2,1-2H3
InChIKeySHOQXLNLTLWEAC-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.17
Rot. Bonds8

About 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one

3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one (PubChem CID 67779632) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one.

Molecular Properties

Compound Name3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one
PubChem CID67779632
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one
SMILESCOc1ccc2oc(C)c(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)c2c1
InChIInChI=1S/C27H30FNO4/c1-18-23(27(31)24-17-22(32-2)10-11-25(24)33-18)5-3-4-14-29-15-12-20(13-16-29)26(30)19-6-8-21(28)9-7-19/h6-11,17,20H,3-5,12-16H2,1-2H3
InChIKeySHOQXLNLTLWEAC-UHFFFAOYSA-N
XLogP5.17
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.17
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 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one?
The IUPAC name of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one (CID 67779632) is 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one.
What is the SMILES notation for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one?
The canonical SMILES for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one is COc1ccc2oc(C)c(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c(=O)c2c1.
What is the InChIKey of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one?
The InChIKey is SHOQXLNLTLWEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-18-23(27(31)24-17-22(32-2)10-11-25(24)33-18)5-3-4-14-29-15-12-20(13-16-29)26(30)19-6-8-21(28)9-7-19/h6-11,17,20H,3-5,12-16H2,1-2H3.
What are the key properties of 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one?
3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one has a molecular weight of 451.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-6-methoxy-2-methylchromen-4-one is sourced from PubChem (CID 67779632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).