3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one

C25H27NO6 — CID 41130247

IUPAC3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC(=O)N4CCCC[C@@H]4C)ccc3c2=O)cc1OC
InChIInChI=1S/C25H27NO6/c1-16-6-4-5-11-26(16)24(27)15-31-18-8-9-19-22(13-18)32-14-20(25(19)28)17-7-10-21(29-2)23(12-17)30-3/h7-10,12-14,16H,4-6,11,15H2,1-3H3/t16-/m0/s1
InChIKeyZDYHRBZOXRFWQG-INIZCTEOSA-N
MW437.49 g/mol
LogP4.26
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one

3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one (PubChem CID 41130247) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one
PubChem CID41130247
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC(=O)N4CCCC[C@@H]4C)ccc3c2=O)cc1OC
InChIInChI=1S/C25H27NO6/c1-16-6-4-5-11-26(16)24(27)15-31-18-8-9-19-22(13-18)32-14-20(25(19)28)17-7-10-21(29-2)23(12-17)30-3/h7-10,12-14,16H,4-6,11,15H2,1-3H3/t16-/m0/s1
InChIKeyZDYHRBZOXRFWQG-INIZCTEOSA-N
XLogP4.26
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641888
3-(3,4-dimethoxyphenyl)-7-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]chromen-4-one
CID 41118369
7-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 7641848
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 40899939
7-[2-(3-cyclopropylmorpholin-4-yl)-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 166201379
7-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 40919216
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
3-(3-amino-4-methoxyphenyl)-7-cyclohexyloxychromen-4-one
CID 66572171
7-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]-3-(4-tert-butylphenyl)chromen-4-one
CID 121309110
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-phenylchromen-4-one
CID 41091483
2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
CID 142669564
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one (CID 41130247) is 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one is COc1ccc(-c2coc3cc(OCC(=O)N4CCCC[C@@H]4C)ccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one?
The InChIKey is ZDYHRBZOXRFWQG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16-6-4-5-11-26(16)24(27)15-31-18-8-9-19-22(13-18)32-14-20(25(19)28)17-7-10-21(29-2)23(12-17)30-3/h7-10,12-14,16H,4-6,11,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one?
3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one has a molecular weight of 437.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]chromen-4-one is sourced from PubChem (CID 41130247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).