methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate

C19H18O7 — CID 54020077

IUPACmethyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(OC)cc1)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C19H18O7/c1-22-13-6-4-11(5-7-13)17(20)16(19(21)24-3)12-8-14(23-2)18-15(9-12)25-10-26-18/h4-9,16H,10H2,1-3H3
InChIKeyKYHRIOOYOIFRTB-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.57
Rot. Bonds6

About methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate

methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 54020077) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID54020077
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Namemethyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ccc(OC)cc1)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C19H18O7/c1-22-13-6-4-11(5-7-13)17(20)16(19(21)24-3)12-8-14(23-2)18-15(9-12)25-10-26-18/h4-9,16H,10H2,1-3H3
InChIKeyKYHRIOOYOIFRTB-UHFFFAOYSA-N
XLogP2.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
CID 95167236
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
methyl (3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97423729
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 175078872
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate (CID 54020077) is methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate is COC(=O)C(C(=O)c1ccc(OC)cc1)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is KYHRIOOYOIFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7/c1-22-13-6-4-11(5-7-13)17(20)16(19(21)24-3)12-8-14(23-2)18-15(9-12)25-10-26-18/h4-9,16H,10H2,1-3H3.
What are the key properties of methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 358.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 54020077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).