6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C25H28ClNO4 — CID 108726104

IUPAC6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc(OCC(C)C)cc3)CC1)CC2=O
InChIInChI=1S/C25H28ClNO4/c1-16(2)15-30-20-6-4-18(5-7-20)24(29)27-10-8-25(9-11-27)14-22(28)21-13-19(26)12-17(3)23(21)31-25/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyQMHCTMKMSVPHIA-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.32
Rot. Bonds4

About 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726104) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108726104
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc(OCC(C)C)cc3)CC1)CC2=O
InChIInChI=1S/C25H28ClNO4/c1-16(2)15-30-20-6-4-18(5-7-20)24(29)27-10-8-25(9-11-27)14-22(28)21-13-19(26)12-17(3)23(21)31-25/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyQMHCTMKMSVPHIA-UHFFFAOYSA-N
XLogP5.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
6,8-dichloro-1'-(4-ethoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758658
5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 108750293
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108808862
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296
6-chloro-8-methyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750353
1'-(adamantane-1-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726148

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726104) is 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc(OCC(C)C)cc3)CC1)CC2=O.
What is the InChIKey of 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QMHCTMKMSVPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-16(2)15-30-20-6-4-18(5-7-20)24(29)27-10-8-25(9-11-27)14-22(28)21-13-19(26)12-17(3)23(21)31-25/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 441.96 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).