methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate

C21H20O7 — CID 8675349

IUPACmethyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c1
InChIInChI=1S/C21H20O7/c1-24-17-11-14(12-18-20(17)27-9-8-26-18)6-7-19(22)28-13-15-4-3-5-16(10-15)21(23)25-2/h3-7,10-12H,8-9,13H2,1-2H3/b7-6+
InChIKeyCNIKERADWSVNNO-VOTSOKGWSA-N
MW384.38 g/mol
LogP3.01
Rot. Bonds6

About methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate

methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate (PubChem CID 8675349) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate
PubChem CID8675349
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Namemethyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c1
InChIInChI=1S/C21H20O7/c1-24-17-11-14(12-18-20(17)27-9-8-26-18)6-7-19(22)28-13-15-4-3-5-16(10-15)21(23)25-2/h3-7,10-12H,8-9,13H2,1-2H3/b7-6+
InChIKeyCNIKERADWSVNNO-VOTSOKGWSA-N
XLogP3.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 5-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8675246
methyl 3-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7757724
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675189
(5-chloro-2-methoxyphenyl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992572
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675129
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675067
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675022
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675297
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675052

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate (CID 8675349) is methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate?
The InChIKey is CNIKERADWSVNNO-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H20O7/c1-24-17-11-14(12-18-20(17)27-9-8-26-18)6-7-19(22)28-13-15-4-3-5-16(10-15)21(23)25-2/h3-7,10-12H,8-9,13H2,1-2H3/b7-6+.
What are the key properties of methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate?
methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate has a molecular weight of 384.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate is sourced from PubChem (CID 8675349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).