1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C25H28ClNO4 — CID 108758144

IUPAC1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC1)CC2=O
InChIInChI=1S/C25H28ClNO4/c1-17-5-10-21-22(28)16-25(31-24(21)18(17)2)11-13-27(14-12-25)23(29)4-3-15-30-20-8-6-19(26)7-9-20/h5-10H,3-4,11-16H2,1-2H3
InChIKeyUIQHEQXYOKDVDZ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.14
Rot. Bonds5

About 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758144) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108758144
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC1)CC2=O
InChIInChI=1S/C25H28ClNO4/c1-17-5-10-21-22(28)16-25(31-24(21)18(17)2)11-13-27(14-12-25)23(29)4-3-15-30-20-8-6-19(26)7-9-20/h5-10H,3-4,11-16H2,1-2H3
InChIKeyUIQHEQXYOKDVDZ-UHFFFAOYSA-N
XLogP5.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.14
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

7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758139
7,8-dimethyl-1'-(3-phenoxypropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734805
1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758148
1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757646
1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762595
6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750353
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1'-[2-(4-chlorophenoxy)acetyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762711
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758122
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758144) is 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1C)OC1(CCN(C(=O)CCCOc3ccc(Cl)cc3)CC1)CC2=O.
What is the InChIKey of 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is UIQHEQXYOKDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-17-5-10-21-22(28)16-25(31-24(21)18(17)2)11-13-27(14-12-25)23(29)4-3-15-30-20-8-6-19(26)7-9-20/h5-10H,3-4,11-16H2,1-2H3.
What are the key properties of 1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 441.96 g/mol, XLogP of 5.14, 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]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).