3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one

C23H22BrNO6 — CID 71710509

IUPAC3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OCC(=O)N3CCCC3CO)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C23H22BrNO6/c1-14-23(31-19-7-3-2-6-18(19)24)22(28)17-9-8-16(11-20(17)30-14)29-13-21(27)25-10-4-5-15(25)12-26/h2-3,6-9,11,15,26H,4-5,10,12-13H2,1H3
InChIKeyXETDRKFUESOMLU-UHFFFAOYSA-N
MW488.33 g/mol
LogP4.02
Rot. Bonds6

About 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one

3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one (PubChem CID 71710509) has the molecular formula C23H22BrNO6 and a molecular weight of 488.33 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one
PubChem CID71710509
Molecular FormulaC23H22BrNO6
Molecular Weight488.33 g/mol
Exact Mass487.06
IUPAC Name3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OCC(=O)N3CCCC3CO)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C23H22BrNO6/c1-14-23(31-19-7-3-2-6-18(19)24)22(28)17-9-8-16(11-20(17)30-14)29-13-21(27)25-10-4-5-15(25)12-26/h2-3,6-9,11,15,26H,4-5,10,12-13H2,1H3
InChIKeyXETDRKFUESOMLU-UHFFFAOYSA-N
XLogP4.02
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 24627943
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 119648574
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one
CID 45371283
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
propan-2-yl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2000802
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one (CID 71710509) is 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one is Cc1oc2cc(OCC(=O)N3CCCC3CO)ccc2c(=O)c1Oc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one?
The InChIKey is XETDRKFUESOMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO6/c1-14-23(31-19-7-3-2-6-18(19)24)22(28)17-9-8-16(11-20(17)30-14)29-13-21(27)25-10-4-5-15(25)12-26/h2-3,6-9,11,15,26H,4-5,10,12-13H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one?
3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one has a molecular weight of 488.33 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one is sourced from PubChem (CID 71710509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).