7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one

C25H26N2O5 — CID 40793313

IUPAC7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one
SMILESCc1cccc(Oc2coc3cc(OC[C@@H](O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1
InChIInChI=1S/C25H26N2O5/c1-15-6-5-7-21(10-15)32-24-14-31-23-11-20(8-9-22(23)25(24)29)30-13-19(28)12-27-18(4)16(2)17(3)26-27/h5-11,14,19,28H,12-13H2,1-4H3/t19-/m0/s1
InChIKeyKHFJFOLNBNFGIX-IBGZPJMESA-N
MW434.49 g/mol
LogP4.46
Rot. Bonds7

About 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one

7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one (PubChem CID 40793313) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one
PubChem CID40793313
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one
SMILESCc1cccc(Oc2coc3cc(OC[C@@H](O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1
InChIInChI=1S/C25H26N2O5/c1-15-6-5-7-21(10-15)32-24-14-31-23-11-20(8-9-22(23)25(24)29)30-13-19(28)12-27-18(4)16(2)17(3)26-27/h5-11,14,19,28H,12-13H2,1-4H3/t19-/m0/s1
InChIKeyKHFJFOLNBNFGIX-IBGZPJMESA-N
XLogP4.46
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one with MolForge

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Related Compounds

7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
CID 16875696
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
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-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895
1-(4-chlorophenoxy)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 86807083

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one (CID 40793313) is 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one is Cc1cccc(Oc2coc3cc(OC[C@@H](O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one?
The InChIKey is KHFJFOLNBNFGIX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N2O5/c1-15-6-5-7-21(10-15)32-24-14-31-23-11-20(8-9-22(23)25(24)29)30-13-19(28)12-27-18(4)16(2)17(3)26-27/h5-11,14,19,28H,12-13H2,1-4H3/t19-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one?
7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one has a molecular weight of 434.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-3-(3-methylphenoxy)chromen-4-one is sourced from PubChem (CID 40793313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).