1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione

C25H26ClNO5 — CID 108735302

IUPAC1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)cc1
InChIInChI=1S/C25H26ClNO5/c1-16-13-23-19(14-20(16)26)22(29)15-25(32-23)9-11-27(12-10-25)24(30)8-7-21(28)17-3-5-18(31-2)6-4-17/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyUEVHDGIPPLOTKX-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.65
Rot. Bonds5

About 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione

1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 108735302) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID108735302
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)cc1
InChIInChI=1S/C25H26ClNO5/c1-16-13-23-19(14-20(16)26)22(29)15-25(32-23)9-11-27(12-10-25)24(30)8-7-21(28)17-3-5-18(31-2)6-4-17/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyUEVHDGIPPLOTKX-UHFFFAOYSA-N
XLogP4.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
1-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1-(4-chlorophenyl)-4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108734581
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
6-chloro-1'-(3,4-dimethoxybenzoyl)-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758412
1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 108735417
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251
1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 108810761
1'-butanoyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735814
1'-(2-chloroacetyl)-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735805
1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735312

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione (CID 108735302) is 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)cc1.
What is the InChIKey of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is UEVHDGIPPLOTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-16-13-23-19(14-20(16)26)22(29)15-25(32-23)9-11-27(12-10-25)24(30)8-7-21(28)17-3-5-18(31-2)6-4-17/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione?
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 455.94 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 108735302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).