ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate

C30H28O10 — CID 21180535

IUPACethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cc2c(cc1/C=C/C(=O)OC(C)(C)C)OCO2
InChIInChI=1S/C30H28O10/c1-5-33-29(32)28-21(38-19-10-11-20-25(14-19)36-16-34-20)7-6-8-22(28)39-23-15-26-24(35-17-37-26)13-18(23)9-12-27(31)40-30(2,3)4/h6-15H,5,16-17H2,1-4H3/b12-9+
InChIKeyWMWXJXZETGVTKI-FMIVXFBMSA-N
MW548.54 g/mol
LogP6.26
Rot. Bonds8

About ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate

ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate (PubChem CID 21180535) has the molecular formula C30H28O10 and a molecular weight of 548.54 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate
PubChem CID21180535
Molecular FormulaC30H28O10
Molecular Weight548.54 g/mol
Exact Mass548.17
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate
SMILESCCOC(=O)c1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cc2c(cc1/C=C/C(=O)OC(C)(C)C)OCO2
InChIInChI=1S/C30H28O10/c1-5-33-29(32)28-21(38-19-10-11-20-25(14-19)36-16-34-20)7-6-8-22(28)39-23-15-26-24(35-17-37-26)13-18(23)9-12-27(31)40-30(2,3)4/h6-15H,5,16-17H2,1-4H3/b12-9+
InChIKeyWMWXJXZETGVTKI-FMIVXFBMSA-N
XLogP6.26
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-fluoro-6-[[6-[(Z)-prop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate
CID 70190763
ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
CID 75210614
2-[2-(1,3-benzodioxol-4-yloxy)-6-(1,3-benzodioxol-5-yloxy)phenyl]acetic acid
CID 67621114
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852
ethyl 4-(1,3-benzodioxol-5-yloxy)-3-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 16763731
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949482
2-O-tert-butyl 4-O-ethyl 5-(1,3-benzodioxole-5-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4088680
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate (CID 21180535) is ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate is CCOC(=O)c1c(Oc2ccc3c(c2)OCO3)cccc1Oc1cc2c(cc1/C=C/C(=O)OC(C)(C)C)OCO2.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate?
The InChIKey is WMWXJXZETGVTKI-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H28O10/c1-5-33-29(32)28-21(38-19-10-11-20-25(14-19)36-16-34-20)7-6-8-22(28)39-23-15-26-24(35-17-37-26)13-18(23)9-12-27(31)40-30(2,3)4/h6-15H,5,16-17H2,1-4H3/b12-9+.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate?
ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate has a molecular weight of 548.54 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yloxy)-6-[[6-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]oxy]benzoate is sourced from PubChem (CID 21180535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).