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

C26H28ClNO4 — CID 108735305

IUPAC1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)cc1C
InChIInChI=1S/C26H28ClNO4/c1-16-4-5-19(12-17(16)2)22(29)6-7-25(31)28-10-8-26(9-11-28)15-23(30)20-14-21(27)18(3)13-24(20)32-26/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyAHNBXPOJGQYJBQ-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.25
Rot. Bonds4

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

1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione (PubChem CID 108735305) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
PubChem CID108735305
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)cc1C
InChIInChI=1S/C26H28ClNO4/c1-16-4-5-19(12-17(16)2)22(29)6-7-25(31)28-10-8-26(9-11-28)15-23(30)20-14-21(27)18(3)13-24(20)32-26/h4-5,12-14H,6-11,15H2,1-3H3
InChIKeyAHNBXPOJGQYJBQ-UHFFFAOYSA-N
XLogP5.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302
1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108739931
6-chloro-7-methyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735333
1-(4-chlorophenyl)-4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108734581
6-chloro-1'-[4-(4-methoxyphenoxy)butanoyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758509
1'-[2-(4-bromophenyl)acetyl]-6-chloro-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735312
1-[3-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-oxopropyl]pyrimidine-2,4-dione
CID 108810761
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
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-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
1'-[2-(4-chloro-3-methylphenoxy)acetyl]-6,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758251

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
The IUPAC name of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione (CID 108735305) is 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)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-(3,4-dimethylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)c(C)cc2O3)cc1C.
What is the InChIKey of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
The InChIKey is AHNBXPOJGQYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-16-4-5-19(12-17(16)2)22(29)6-7-25(31)28-10-8-26(9-11-28)15-23(30)20-14-21(27)18(3)13-24(20)32-26/h4-5,12-14H,6-11,15H2,1-3H3.
What are the key properties of 1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione?
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione has a molecular weight of 453.97 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3,4-dimethylphenyl)butane-1,4-dione is sourced from PubChem (CID 108735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).