1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione

C25H25ClFNO4 — CID 108735417

IUPAC1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESCc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC1)O2
InChIInChI=1S/C25H25ClFNO4/c1-15-13-21-23(16(2)24(15)26)20(30)14-25(32-21)9-11-28(12-10-25)22(31)8-7-19(29)17-3-5-18(27)6-4-17/h3-6,13H,7-12,14H2,1-2H3
InChIKeyODNSYTBUDQIBNQ-UHFFFAOYSA-N
MW457.93 g/mol
LogP5.09
Rot. Bonds4

About 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione

1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione (PubChem CID 108735417) has the molecular formula C25H25ClFNO4 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
PubChem CID108735417
Molecular FormulaC25H25ClFNO4
Molecular Weight457.93 g/mol
Exact Mass457.15
IUPAC Name1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESCc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC1)O2
InChIInChI=1S/C25H25ClFNO4/c1-15-13-21-23(16(2)24(15)26)20(30)14-25(32-21)9-11-28(12-10-25)22(31)8-7-19(29)17-3-5-18(27)6-4-17/h3-6,13H,7-12,14H2,1-2H3
InChIKeyODNSYTBUDQIBNQ-UHFFFAOYSA-N
XLogP5.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.93
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-butanoyl-6-chloro-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735412
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302
6-chloro-1'-(2-fluorobenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758533
6-chloro-1'-[2-(4-methoxyphenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735394
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-5,7-dimethyl-1'-[2-(2-prop-2-enoxyphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758603
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
6-chloro-5,7-dimethyl-1'-(2-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735393
6-chloro-1'-(2,6-dimethoxybenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758540
1-(4-chlorophenyl)-4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108734581
6-chloro-5,7-dimethyl-1'-[2-(2,3,5-trimethylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735425
1-(6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 108735144

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione (CID 108735417) is 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione is Cc1cc2c(c(C)c1Cl)C(=O)CC1(CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is ODNSYTBUDQIBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4/c1-15-13-21-23(16(2)24(15)26)20(30)14-25(32-21)9-11-28(12-10-25)22(31)8-7-19(29)17-3-5-18(27)6-4-17/h3-6,13H,7-12,14H2,1-2H3.
What are the key properties of 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione?
1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 457.93 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 108735417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).