[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H21NO7 — CID 2128689

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H21NO7/c1-14-19(15(2)31-24-14)12-29-18-6-3-16(4-7-18)23(26)30-13-20(25)17-5-8-21-22(11-17)28-10-9-27-21/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyVKVFFKQDOHPWSR-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.68
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 2128689) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID2128689
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H21NO7/c1-14-19(15(2)31-24-14)12-29-18-6-3-16(4-7-18)23(26)30-13-20(25)17-5-8-21-22(11-17)28-10-9-27-21/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyVKVFFKQDOHPWSR-UHFFFAOYSA-N
XLogP3.68
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2085889
4-[(Dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 2474265
4-[(Dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 706052
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660675
5-(5-Methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(4-methoxyphenyl)-1,2-oxazol-3-amine
CID 76328509
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 727517
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 928772
3-Methylphenyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
CID 16015717
2-Methylphenyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
CID 16015719
[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate
CID 24761318
2,1-Benzisoxazol-4(5H)-one, 3-[(3,4-diethoxyphenyl)methyl]-6,7-dihydro-
CID 1510496
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2122162

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 2128689) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is VKVFFKQDOHPWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-14-19(15(2)31-24-14)12-29-18-6-3-16(4-7-18)23(26)30-13-20(25)17-5-8-21-22(11-17)28-10-9-27-21/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 423.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 2128689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).