methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate

C17H13ClO7 — CID 8661183

IUPACmethyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)o1
InChIInChI=1S/C17H13ClO7/c1-21-17(20)13-4-3-11(25-13)8-22-15(19)5-2-10-6-12(18)16-14(7-10)23-9-24-16/h2-7H,8-9H2,1H3/b5-2+
InChIKeyXHMLHIGRJUACIM-GORDUTHDSA-N
MW364.74 g/mol
LogP3.20
Rot. Bonds5

About methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate (PubChem CID 8661183) has the molecular formula C17H13ClO7 and a molecular weight of 364.74 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
PubChem CID8661183
Molecular FormulaC17H13ClO7
Molecular Weight364.74 g/mol
Exact Mass364.03
IUPAC Namemethyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)o1
InChIInChI=1S/C17H13ClO7/c1-21-17(20)13-4-3-11(25-13)8-22-15(19)5-2-10-6-12(18)16-14(7-10)23-9-24-16/h2-7H,8-9H2,1H3/b5-2+
InChIKeyXHMLHIGRJUACIM-GORDUTHDSA-N
XLogP3.20
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate 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 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
methyl 5-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8665205
methyl 5-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 2511826
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661014
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate (CID 8661183) is methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)o1.
What is the InChIKey of methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is XHMLHIGRJUACIM-GORDUTHDSA-N. The full InChI is InChI=1S/C17H13ClO7/c1-21-17(20)13-4-3-11(25-13)8-22-15(19)5-2-10-6-12(18)16-14(7-10)23-9-24-16/h2-7H,8-9H2,1H3/b5-2+.
What are the key properties of methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 364.74 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 8661183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).