2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid

C23H23NO4 — CID 167949320

IUPAC2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C23H23NO4/c25-21(10-9-17-5-1-3-7-19(17)22(26)27)24-15-13-23(14-16-24)12-11-18-6-2-4-8-20(18)28-23/h1-8,11-12H,9-10,13-16H2,(H,26,27)
InChIKeyDRUPVSBAVGVYRT-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.78
Rot. Bonds4

About 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid

2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid (PubChem CID 167949320) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid.

Molecular Properties

Compound Name2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
PubChem CID167949320
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
SMILESO=C(O)c1ccccc1CCC(=O)N1CCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C23H23NO4/c25-21(10-9-17-5-1-3-7-19(17)22(26)27)24-15-13-23(14-16-24)12-11-18-6-2-4-8-20(18)28-23/h1-8,11-12H,9-10,13-16H2,(H,26,27)
InChIKeyDRUPVSBAVGVYRT-UHFFFAOYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
3-spiro[chromene-2,3'-pyrrolidine]-1'-ylpropanoic acid
CID 82047094
N-ethylspiro[azepane-4,2'-chromene]-1-carboxamide
CID 50965687
2-[3-oxo-3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propyl]isoindole-1,3-dione
CID 108754046
2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
CID 164637503
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
1'-benzylspiro[chromene-2,4'-piperidine]
CID 12887958
2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 108754045
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025
1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108730448

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid?
The IUPAC name of 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid (CID 167949320) is 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid.
What is the SMILES notation for 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid?
The canonical SMILES for 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid is O=C(O)c1ccccc1CCC(=O)N1CCC2(C=Cc3ccccc3O2)CC1.
What is the InChIKey of 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid?
The InChIKey is DRUPVSBAVGVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c25-21(10-9-17-5-1-3-7-19(17)22(26)27)24-15-13-23(14-16-24)12-11-18-6-2-4-8-20(18)28-23/h1-8,11-12H,9-10,13-16H2,(H,26,27).
What are the key properties of 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid?
2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid is sourced from PubChem (CID 167949320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).