2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid

C21H19NO5 — CID 7260656

IUPAC2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
SMILESO=C1CC2(CCN(C(=O)c3ccccc3C(=O)O)CC2)Oc2ccccc21
InChIInChI=1S/C21H19NO5/c23-17-13-21(27-18-8-4-3-7-16(17)18)9-11-22(12-10-21)19(24)14-5-1-2-6-15(14)20(25)26/h1-8H,9-13H2,(H,25,26)
InChIKeyFDZMEADGRJQXDK-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.03
Rot. Bonds2

About 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid

2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid (PubChem CID 7260656) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
PubChem CID7260656
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
SMILESO=C1CC2(CCN(C(=O)c3ccccc3C(=O)O)CC2)Oc2ccccc21
InChIInChI=1S/C21H19NO5/c23-17-13-21(27-18-8-4-3-7-16(17)18)9-11-22(12-10-21)19(24)14-5-1-2-6-15(14)20(25)26/h1-8H,9-13H2,(H,25,26)
InChIKeyFDZMEADGRJQXDK-UHFFFAOYSA-N
XLogP3.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554
1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 41154125
[5-bromo-3-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)thiophen-2-yl]carbamic acid
CID 68663734
1'-(morpholine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 126468398
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734202
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-(4-chloro-2-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734313

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid?
The IUPAC name of 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid (CID 7260656) is 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid.
What is the SMILES notation for 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid?
The canonical SMILES for 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid is O=C1CC2(CCN(C(=O)c3ccccc3C(=O)O)CC2)Oc2ccccc21.
What is the InChIKey of 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid?
The InChIKey is FDZMEADGRJQXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c23-17-13-21(27-18-8-4-3-7-16(17)18)9-11-22(12-10-21)19(24)14-5-1-2-6-15(14)20(25)26/h1-8H,9-13H2,(H,25,26).
What are the key properties of 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid?
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid is sourced from PubChem (CID 7260656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).