1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C25H28ClNO4 — CID 108758159

IUPAC1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC1)O2
InChIInChI=1S/C25H28ClNO4/c1-16-13-20-21(28)15-25(31-22(20)14-17(16)2)9-11-27(12-10-25)23(29)24(3,4)30-19-7-5-18(26)6-8-19/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyIKPCTXFUJAGCIJ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.14
Rot. Bonds3

About 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758159) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108758159
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC1)O2
InChIInChI=1S/C25H28ClNO4/c1-16-13-20-21(28)15-25(31-22(20)14-17(16)2)9-11-27(12-10-25)23(29)24(3,4)30-19-7-5-18(26)6-8-19/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyIKPCTXFUJAGCIJ-UHFFFAOYSA-N
XLogP5.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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Related Compounds

1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758844
1'-(4-chlorobenzoyl)-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 44769674
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251
2-(4-chlorophenoxy)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-methylpropan-1-one
CID 71785134
1'-[2-(4-bromophenoxy)propanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735051
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
1'-[3,5-bis(trifluoromethyl)benzoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758276
1'-[2-(2-methoxyethoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734952
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
6-chloro-7-methyl-1'-(pyridine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735231
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758159) is 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)CC1)O2.
What is the InChIKey of 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IKPCTXFUJAGCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-16-13-20-21(28)15-25(31-22(20)14-17(16)2)9-11-27(12-10-25)23(29)24(3,4)30-19-7-5-18(26)6-8-19/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 441.96 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).