3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride

C24H28ClNO5 — CID 18590703

IUPAC3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
SMILESCc1cc(C)cc(Oc2coc3cc(OCC(O)CN4CCCC4)ccc3c2=O)c1.Cl
InChIInChI=1S/C24H27NO5.ClH/c1-16-9-17(2)11-20(10-16)30-23-15-29-22-12-19(5-6-21(22)24(23)27)28-14-18(26)13-25-7-3-4-8-25;/h5-6,9-12,15,18,26H,3-4,7-8,13-14H2,1-2H3;1H
InChIKeyHNIBQLQCVHXNHG-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.46
Rot. Bonds7

About 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride

3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride (PubChem CID 18590703) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
PubChem CID18590703
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
SMILESCc1cc(C)cc(Oc2coc3cc(OCC(O)CN4CCCC4)ccc3c2=O)c1.Cl
InChIInChI=1S/C24H27NO5.ClH/c1-16-9-17(2)11-20(10-16)30-23-15-29-22-12-19(5-6-21(22)24(23)27)28-14-18(26)13-25-7-3-4-8-25;/h5-6,9-12,15,18,26H,3-4,7-8,13-14H2,1-2H3;1H
InChIKeyHNIBQLQCVHXNHG-UHFFFAOYSA-N
XLogP4.46
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
CID 16875696
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6348176
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6562393
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
CID 4134883
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 99807467
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one
CID 40793313
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride?
The IUPAC name of 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride (CID 18590703) is 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride is Cc1cc(C)cc(Oc2coc3cc(OCC(O)CN4CCCC4)ccc3c2=O)c1.Cl.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride?
The InChIKey is HNIBQLQCVHXNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5.ClH/c1-16-9-17(2)11-20(10-16)30-23-15-29-22-12-19(5-6-21(22)24(23)27)28-14-18(26)13-25-7-3-4-8-25;/h5-6,9-12,15,18,26H,3-4,7-8,13-14H2,1-2H3;1H.
What are the key properties of 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride?
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride has a molecular weight of 445.94 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride is sourced from PubChem (CID 18590703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).