4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid

C20H19NO3 — CID 25129436

IUPAC4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid
SMILESO=C(O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIInChI=1S/C20H19NO3/c22-19(23)15-7-5-14(6-8-15)17-13-20(9-11-21-12-10-20)24-18-4-2-1-3-16(17)18/h1-8,13,21H,9-12H2,(H,22,23)
InChIKeyQXAHOCVRJICIGL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.33
Rot. Bonds2

About 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid

4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid (PubChem CID 25129436) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid.

Molecular Properties

Compound Name4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid
PubChem CID25129436
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid
SMILESO=C(O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIInChI=1S/C20H19NO3/c22-19(23)15-7-5-14(6-8-15)17-13-20(9-11-21-12-10-20)24-18-4-2-1-3-16(17)18/h1-8,13,21H,9-12H2,(H,22,23)
InChIKeyQXAHOCVRJICIGL-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl 4-methylbenzoate
CID 15983287
ADL-5747 free base
CID 11200189
Adl-5747
CID 76967747
4-(Spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 44254503
N,N-Diethyl-2-hydroxy-4-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11406708
N,N-Diethyl-4-(6-hydroxyspiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11474838
(R)-N,N-diethyl-4-(spiro[chroman-2,4''-piperidine]-4-yl)benzamide
CID 44254057
Spiro(1-benzopyran-2,4'-piperidin)-4(3H)-one--hydrogen chloride (1/1)
CID 2771097
(+/-)-N,N-Diethyl-4-(spiro[chroman-2,4''-piperidine]-4-yl)benzamide
CID 11337925
N-Ethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11382472
N,N-Diethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11428837
Ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
CID 23150305

Frequently Asked Questions

What is the IUPAC name of 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid?
The IUPAC name of 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid (CID 25129436) is 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid.
What is the SMILES notation for 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid?
The canonical SMILES for 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid is O=C(O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1.
What is the InChIKey of 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid?
The InChIKey is QXAHOCVRJICIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c22-19(23)15-7-5-14(6-8-15)17-13-20(9-11-21-12-10-20)24-18-4-2-1-3-16(17)18/h1-8,13,21H,9-12H2,(H,22,23).
What are the key properties of 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid?
4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoic acid is sourced from PubChem (CID 25129436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).