3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one

C23H23NO6 — CID 45371283

IUPAC3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3ccc(OCC(=O)N4CCCC4CO)cc3)cc2c1
InChIInChI=1S/C23H23NO6/c1-28-19-8-9-21-16(11-19)12-20(23(27)30-21)15-4-6-18(7-5-15)29-14-22(26)24-10-2-3-17(24)13-25/h4-9,11-12,17,25H,2-3,10,13-14H2,1H3
InChIKeyFKGOZWYPIDELJV-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.83
Rot. Bonds6

About 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one

3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one (PubChem CID 45371283) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one
PubChem CID45371283
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3ccc(OCC(=O)N4CCCC4CO)cc3)cc2c1
InChIInChI=1S/C23H23NO6/c1-28-19-8-9-21-16(11-19)12-20(23(27)30-21)15-4-6-18(7-5-15)29-14-22(26)24-10-2-3-17(24)13-25/h4-9,11-12,17,25H,2-3,10,13-14H2,1H3
InChIKeyFKGOZWYPIDELJV-UHFFFAOYSA-N
XLogP2.83
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]acetyl]piperidin-4-one
CID 42534542
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
3-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethoxy]phenyl]-8-methoxychromen-2-one
CID 42570146
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70715141
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 119648574

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one?
The IUPAC name of 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one (CID 45371283) is 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3ccc(OCC(=O)N4CCCC4CO)cc3)cc2c1.
What is the InChIKey of 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one?
The InChIKey is FKGOZWYPIDELJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-28-19-8-9-21-16(11-19)12-20(23(27)30-21)15-4-6-18(7-5-15)29-14-22(26)24-10-2-3-17(24)13-25/h4-9,11-12,17,25H,2-3,10,13-14H2,1H3.
What are the key properties of 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one?
3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one has a molecular weight of 409.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one is sourced from PubChem (CID 45371283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).