methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate

C21H21NO3 — CID 25129435

IUPACmethyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate
SMILESCOC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIInChI=1S/C21H21NO3/c1-24-20(23)16-8-6-15(7-9-16)18-14-21(10-12-22-13-11-21)25-19-5-3-2-4-17(18)19/h2-9,14,22H,10-13H2,1H3
InChIKeyPZYPBUIOQZWSRY-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.42
Rot. Bonds2

About methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate

methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate (PubChem CID 25129435) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate
PubChem CID25129435
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate
SMILESCOC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIInChI=1S/C21H21NO3/c1-24-20(23)16-8-6-15(7-9-16)18-14-21(10-12-22-13-11-21)25-19-5-3-2-4-17(18)19/h2-9,14,22H,10-13H2,1H3
InChIKeyPZYPBUIOQZWSRY-UHFFFAOYSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(p-Tolyl)spiro[chromene-2,4''-piperidine]
CID 25129090
4-(Spiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 44254503
N,N-Diethyl-4-[(2-methoxy-phenyl)-piperidin-4-ylidene-methyl]-benzamide
CID 10809678
(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
N,N-Diethyl-4-(1''-methylspiro[chromene-2,4''-piperidine]-4-yl)benzamide
CID 11452117
Ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
CID 23150305
4-(4-Methoxyphenyl)spiro[chromene-2,4''-piperidine]
CID 25129432
4-(Spiro[chromene-2,4''-piperidine]-4-yl)benzoic acid
CID 25129436

Frequently Asked Questions

What is the IUPAC name of methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate?
The IUPAC name of methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate (CID 25129435) is methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate.
What is the SMILES notation for methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate?
The canonical SMILES for methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate is COC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1.
What is the InChIKey of methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate?
The InChIKey is PZYPBUIOQZWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-24-20(23)16-8-6-15(7-9-16)18-14-21(10-12-22-13-11-21)25-19-5-3-2-4-17(18)19/h2-9,14,22H,10-13H2,1H3.
What are the key properties of methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate?
methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-spiro[chromene-2,4'-piperidine]-4-ylbenzoate is sourced from PubChem (CID 25129435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).