6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C25H26ClNO5 — CID 108750316

IUPAC6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(C)c2O3)c(OC)c1
InChIInChI=1S/C25H26ClNO5/c1-16-12-18(26)13-20-21(28)15-25(32-24(16)20)8-10-27(11-9-25)23(29)7-5-17-4-6-19(30-2)14-22(17)31-3/h4-7,12-14H,8-11,15H2,1-3H3/b7-5+
InChIKeyROAMXPTUDRTBII-FNORWQNLSA-N
MW455.94 g/mol
LogP4.71
Rot. Bonds4

About 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108750316) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108750316
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(C)c2O3)c(OC)c1
InChIInChI=1S/C25H26ClNO5/c1-16-12-18(26)13-20-21(28)15-25(32-24(16)20)8-10-27(11-9-25)23(29)7-5-17-4-6-19(30-2)14-22(17)31-3/h4-7,12-14H,8-11,15H2,1-3H3/b7-5+
InChIKeyROAMXPTUDRTBII-FNORWQNLSA-N
XLogP4.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-methyl-1'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750325
6-chloro-1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750309
6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757959
1'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758778
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762660
1'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757650
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762658
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108750316) is 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(/C=C/C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)cc(C)c2O3)c(OC)c1.
What is the InChIKey of 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is ROAMXPTUDRTBII-FNORWQNLSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-16-12-18(26)13-20-21(28)15-25(32-24(16)20)8-10-27(11-9-25)23(29)7-5-17-4-6-19(30-2)14-22(17)31-3/h4-7,12-14H,8-11,15H2,1-3H3/b7-5+.
What are the key properties of 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 455.94 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108750316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).