7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one

C22H23NO3 — CID 88650092

IUPAC7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
SMILESCN1CCCC(C(Oc2ccc3ccc(=O)oc3c2)c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c1-23-13-5-8-18(15-23)22(17-6-3-2-4-7-17)25-19-11-9-16-10-12-21(24)26-20(16)14-19/h2-4,6-7,9-12,14,18,22H,5,8,13,15H2,1H3
InChIKeyHTEKGOSTMGDNHD-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.25
Rot. Bonds4

About 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one

7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one (PubChem CID 88650092) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
PubChem CID88650092
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
SMILESCN1CCCC(C(Oc2ccc3ccc(=O)oc3c2)c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c1-23-13-5-8-18(15-23)22(17-6-3-2-4-7-17)25-19-11-9-16-10-12-21(24)26-20(16)14-19/h2-4,6-7,9-12,14,18,22H,5,8,13,15H2,1H3
InChIKeyHTEKGOSTMGDNHD-UHFFFAOYSA-N
XLogP4.25
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
CID 21287457
3-cyclohexyl-6-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one
CID 88650357
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-4-one
CID 21287508
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287289
7-[(1-methylpiperidin-3-yl)-phenylmethoxy]-3,4-dihydrochromen-2-one
CID 21287417
6-[(1-methylpiperidin-3-yl)-phenylmethoxy]-2-phenyl-2,3-dihydrochromen-4-one
CID 21287453
7-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethoxy]chromen-2-one
CID 7715462
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
7-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 7290736
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
The IUPAC name of 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one (CID 88650092) is 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one.
What is the SMILES notation for 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
The canonical SMILES for 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one is CN1CCCC(C(Oc2ccc3ccc(=O)oc3c2)c2ccccc2)C1.
What is the InChIKey of 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
The InChIKey is HTEKGOSTMGDNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-23-13-5-8-18(15-23)22(17-6-3-2-4-7-17)25-19-11-9-16-10-12-21(24)26-20(16)14-19/h2-4,6-7,9-12,14,18,22H,5,8,13,15H2,1H3.
What are the key properties of 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one?
7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpiperidin-3-yl)-phenylmethoxy]chromen-2-one is sourced from PubChem (CID 88650092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).