(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

C23H22N2O5 — CID 19556612

IUPAC(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O5/c1-15-19(12-25(2)24-15)20(26)7-4-16-5-8-21(27-3)17(10-16)13-28-18-6-9-22-23(11-18)30-14-29-22/h4-12H,13-14H2,1-3H3/b7-4+
InChIKeyVISLUPKPMOZEJO-QPJJXVBHSA-N
MW406.44 g/mol
LogP3.94
Rot. Bonds7

About (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19556612) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19556612
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O5/c1-15-19(12-25(2)24-15)20(26)7-4-16-5-8-21(27-3)17(10-16)13-28-18-6-9-22-23(11-18)30-14-29-22/h4-12H,13-14H2,1-3H3/b7-4+
InChIKeyVISLUPKPMOZEJO-QPJJXVBHSA-N
XLogP3.94
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19554886
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556498
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564747
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554807
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19556612) is (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is VISLUPKPMOZEJO-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15-19(12-25(2)24-15)20(26)7-4-16-5-8-21(27-3)17(10-16)13-28-18-6-9-22-23(11-18)30-14-29-22/h4-12H,13-14H2,1-3H3/b7-4+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 406.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19556612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).