1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C23H24ClNO4 — CID 108757646

IUPAC1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C23H24ClNO4/c24-17-7-9-18(10-8-17)28-15-3-6-22(27)25-13-11-23(12-14-25)16-20(26)19-4-1-2-5-21(19)29-23/h1-2,4-5,7-10H,3,6,11-16H2
InChIKeyHUCWWYRFTPKKCX-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.53
Rot. Bonds5

About 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108757646) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108757646
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)Oc2ccccc21
InChIInChI=1S/C23H24ClNO4/c24-17-7-9-18(10-8-17)28-15-3-6-22(27)25-13-11-23(12-14-25)16-20(26)19-4-1-2-5-21(19)29-23/h1-2,4-5,7-10H,3,6,11-16H2
InChIKeyHUCWWYRFTPKKCX-UHFFFAOYSA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
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 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108757646) is 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is HUCWWYRFTPKKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c24-17-7-9-18(10-8-17)28-15-3-6-22(27)25-13-11-23(12-14-25)16-20(26)19-4-1-2-5-21(19)29-23/h1-2,4-5,7-10H,3,6,11-16H2.
What are the key properties of 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 413.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108757646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).