1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C24H24ClNO3 — CID 108762545

IUPAC1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)/C=C/c3ccccc3Cl)CC1)CC2=O
InChIInChI=1S/C24H24ClNO3/c1-16-13-17(2)23-20(27)15-24(29-21(23)14-16)9-11-26(12-10-24)22(28)8-7-18-5-3-4-6-19(18)25/h3-8,13-14H,9-12,15H2,1-2H3/b8-7+
InChIKeyBXBCIABOYDRDMN-BQYQJAHWSA-N
MW409.91 g/mol
LogP5.00
Rot. Bonds2

About 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762545) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108762545
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)/C=C/c3ccccc3Cl)CC1)CC2=O
InChIInChI=1S/C24H24ClNO3/c1-16-13-17(2)23-20(27)15-24(29-21(23)14-16)9-11-26(12-10-24)22(28)8-7-18-5-3-4-6-19(18)25/h3-8,13-14H,9-12,15H2,1-2H3/b8-7+
InChIKeyBXBCIABOYDRDMN-BQYQJAHWSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-1'-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739933
5,7-dimethyl-1'-[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739919
1'-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]-6,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757959
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768690
5,7-dimethyl-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782711
1'-(1-acetylpiperidine-4-carbonyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739907
2-[1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108762522
5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762474
methyl 3-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108739950
6-chloro-1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750309
1'-[2-(4-bromophenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739938
1'-[4-(4-chlorophenoxy)butanoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762595

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762545) is 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)OC1(CCN(C(=O)/C=C/c3ccccc3Cl)CC1)CC2=O.
What is the InChIKey of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is BXBCIABOYDRDMN-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-16-13-17(2)23-20(27)15-24(29-21(23)14-16)9-11-26(12-10-24)22(28)8-7-18-5-3-4-6-19(18)25/h3-8,13-14H,9-12,15H2,1-2H3/b8-7+.
What are the key properties of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 409.91 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).