[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate

C21H22O7 — CID 95167550

IUPAC[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate
SMILESCOc1ccc(C[C@H](CC(=O)c2cc(OC)c3c(c2)OCO3)OC(C)=O)cc1
InChIInChI=1S/C21H22O7/c1-13(22)28-17(8-14-4-6-16(24-2)7-5-14)11-18(23)15-9-19(25-3)21-20(10-15)26-12-27-21/h4-7,9-10,17H,8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyCIJIVCVGTWKSSM-QGZVFWFLSA-N
MW386.40 g/mol
LogP3.18
Rot. Bonds8

About [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate

[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate (PubChem CID 95167550) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate
PubChem CID95167550
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate
SMILESCOc1ccc(C[C@H](CC(=O)c2cc(OC)c3c(c2)OCO3)OC(C)=O)cc1
InChIInChI=1S/C21H22O7/c1-13(22)28-17(8-14-4-6-16(24-2)7-5-14)11-18(23)15-9-19(25-3)21-20(10-15)26-12-27-21/h4-7,9-10,17H,8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyCIJIVCVGTWKSSM-QGZVFWFLSA-N
XLogP3.18
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
CID 95167236
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-methoxyphenyl)ethanone
CID 91973509
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067061
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate?
The IUPAC name of [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate (CID 95167550) is [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate?
The canonical SMILES for [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate is COc1ccc(C[C@H](CC(=O)c2cc(OC)c3c(c2)OCO3)OC(C)=O)cc1.
What is the InChIKey of [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate?
The InChIKey is CIJIVCVGTWKSSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22O7/c1-13(22)28-17(8-14-4-6-16(24-2)7-5-14)11-18(23)15-9-19(25-3)21-20(10-15)26-12-27-21/h4-7,9-10,17H,8,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate?
[(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate has a molecular weight of 386.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-4-oxobutan-2-yl] acetate is sourced from PubChem (CID 95167550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).