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

C23H22Cl3NO4 — CID 108735075

IUPAC6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H22Cl3NO4/c24-15-3-5-20-17(12-15)19(28)14-23(31-20)7-9-27(10-8-23)22(29)2-1-11-30-21-6-4-16(25)13-18(21)26/h3-6,12-13H,1-2,7-11,14H2
InChIKeyHUEPVWXPNQEXRS-UHFFFAOYSA-N
MW482.79 g/mol
LogP5.83
Rot. Bonds5

About 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735075) has the molecular formula C23H22Cl3NO4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108735075
Molecular FormulaC23H22Cl3NO4
Molecular Weight482.79 g/mol
Exact Mass481.06
IUPAC Name6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C23H22Cl3NO4/c24-15-3-5-20-17(12-15)19(28)14-23(31-20)7-9-27(10-8-23)22(29)2-1-11-30-21-6-4-16(25)13-18(21)26/h3-6,12-13H,1-2,7-11,14H2
InChIKeyHUEPVWXPNQEXRS-UHFFFAOYSA-N
XLogP5.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 55.83
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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Related Compounds

1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757646
1'-[2-(2,4-dichlorophenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585951
1-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 108735144
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
1'-[2-(2,5-dichlorophenoxy)acetyl]-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757863
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735122
4-(2,4-dichlorophenoxy)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)butanamide
CID 108742978
6-chloro-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735171
4-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 108758337
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1'-[4-(4-ethylphenoxy)butanoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758828
6-chloro-1'-[2-(4-propylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758375

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735075) is 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is HUEPVWXPNQEXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO4/c24-15-3-5-20-17(12-15)19(28)14-23(31-20)7-9-27(10-8-23)22(29)2-1-11-30-21-6-4-16(25)13-18(21)26/h3-6,12-13H,1-2,7-11,14H2.
What are the key properties of 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 482.79 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).