7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one

C17H22NO4+ — CID 4134889

IUPAC7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)C[NH+]3CCCC3)ccc12
InChIInChI=1S/C17H21NO4/c1-12-8-17(20)22-16-9-14(4-5-15(12)16)21-11-13(19)10-18-6-2-3-7-18/h4-5,8-9,13,19H,2-3,6-7,10-11H2,1H3/p+1
InChIKeyPRTVREQEMSZQKI-UHFFFAOYSA-O
MW304.37 g/mol
LogP0.52
Rot. Bonds5

About 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one

7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one (PubChem CID 4134889) has the molecular formula C17H22NO4+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
PubChem CID4134889
Molecular FormulaC17H22NO4+
Molecular Weight304.37 g/mol
Exact Mass304.15
IUPAC Name7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)C[NH+]3CCCC3)ccc12
InChIInChI=1S/C17H21NO4/c1-12-8-17(20)22-16-9-14(4-5-15(12)16)21-11-13(19)10-18-6-2-3-7-18/h4-5,8-9,13,19H,2-3,6-7,10-11H2,1H3/p+1
InChIKeyPRTVREQEMSZQKI-UHFFFAOYSA-O
XLogP0.52
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3377044
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
7-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 25409816
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
CID 109413306
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 7460208
7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one
CID 109413301
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
CID 2356360

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one?
The IUPAC name of 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one (CID 4134889) is 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one.
What is the SMILES notation for 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one?
The canonical SMILES for 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(O)C[NH+]3CCCC3)ccc12.
What is the InChIKey of 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one?
The InChIKey is PRTVREQEMSZQKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO4/c1-12-8-17(20)22-16-9-14(4-5-15(12)16)21-11-13(19)10-18-6-2-3-7-18/h4-5,8-9,13,19H,2-3,6-7,10-11H2,1H3/p+1.
What are the key properties of 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one?
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one has a molecular weight of 304.37 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one is sourced from PubChem (CID 4134889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).