6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C23H22ClNO5 — CID 108726239

IUPAC6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)C3COc4ccccc4O3)CC1)CC2=O
InChIInChI=1S/C23H22ClNO5/c1-14-10-15(24)11-16-17(26)12-23(30-21(14)16)6-8-25(9-7-23)22(27)20-13-28-18-4-2-3-5-19(18)29-20/h2-5,10-11,20H,6-9,12-13H2,1H3
InChIKeyVBOTVPWNWBADIK-UHFFFAOYSA-N
MW427.88 g/mol
LogP3.81
Rot. Bonds1

About 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726239) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108726239
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)C3COc4ccccc4O3)CC1)CC2=O
InChIInChI=1S/C23H22ClNO5/c1-14-10-15(24)11-16-17(26)12-23(30-21(14)16)6-8-25(9-7-23)22(27)20-13-28-18-4-2-3-5-19(18)29-20/h2-5,10-11,20H,6-9,12-13H2,1H3
InChIKeyVBOTVPWNWBADIK-UHFFFAOYSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726239) is 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)C3COc4ccccc4O3)CC1)CC2=O.
What is the InChIKey of 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is VBOTVPWNWBADIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-14-10-15(24)11-16-17(26)12-23(30-21(14)16)6-8-25(9-7-23)22(27)20-13-28-18-4-2-3-5-19(18)29-20/h2-5,10-11,20H,6-9,12-13H2,1H3.
What are the key properties of 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 427.88 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).