1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C18H22ClNO3 — CID 108758148

IUPAC1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCCl)CC1)CC2=O
InChIInChI=1S/C18H22ClNO3/c1-12-3-4-14-15(21)11-18(23-17(14)13(12)2)6-9-20(10-7-18)16(22)5-8-19/h3-4H,5-11H2,1-2H3
InChIKeyKCMFJKUWOQFZIZ-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.26
Rot. Bonds2

About 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108758148) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108758148
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1C)OC1(CCN(C(=O)CCCl)CC1)CC2=O
InChIInChI=1S/C18H22ClNO3/c1-12-3-4-14-15(21)11-18(23-17(14)13(12)2)6-9-20(10-7-18)16(22)5-8-19/h3-4H,5-11H2,1-2H3
InChIKeyKCMFJKUWOQFZIZ-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
7,8-dimethyl-1'-(3-phenoxypropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734805
1'-[4-(4-chlorophenoxy)butanoyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758144
2-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108758078
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838
N-[2-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]benzamide
CID 108758056
7,8-dimethyl-1'-(4-naphthalen-2-yloxybutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758139
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758122
1'-[2-(3,4-dimethoxyphenyl)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734815
N-ethyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108781837
N-cyclohexyl-7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108781833
6,8-dimethyl-1'-(3-phenylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734745

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108758148) is 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1C)OC1(CCN(C(=O)CCCl)CC1)CC2=O.
What is the InChIKey of 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KCMFJKUWOQFZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-12-3-4-14-15(21)11-18(23-17(14)13(12)2)6-9-20(10-7-18)16(22)5-8-19/h3-4H,5-11H2,1-2H3.
What are the key properties of 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 335.83 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloropropanoyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108758148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).