methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate

C21H23BrO9 — CID 23147279

IUPACmethyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCOCOc1cc(OCOC)c(-c2ccc(/C=C/C(=O)OC)o2)c(CC(=O)OC)c1Br
InChIInChI=1S/C21H23BrO9/c1-25-11-29-16-10-17(30-12-26-2)21(22)14(9-19(24)28-4)20(16)15-7-5-13(31-15)6-8-18(23)27-3/h5-8,10H,9,11-12H2,1-4H3/b8-6+
InChIKeyYNDSFWDEMXRNSM-SOFGYWHQSA-N
MW499.31 g/mol
LogP3.58
Rot. Bonds11

About methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate

methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 23147279) has the molecular formula C21H23BrO9 and a molecular weight of 499.31 g/mol. Its IUPAC name is methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID23147279
Molecular FormulaC21H23BrO9
Molecular Weight499.31 g/mol
Exact Mass498.05
IUPAC Namemethyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCOCOc1cc(OCOC)c(-c2ccc(/C=C/C(=O)OC)o2)c(CC(=O)OC)c1Br
InChIInChI=1S/C21H23BrO9/c1-25-11-29-16-10-17(30-12-26-2)21(22)14(9-19(24)28-4)20(16)15-7-5-13(31-15)6-8-18(23)27-3/h5-8,10H,9,11-12H2,1-4H3/b8-6+
InChIKeyYNDSFWDEMXRNSM-SOFGYWHQSA-N
XLogP3.58
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 90814335
methyl 3-(5-ethylfuran-2-yl)prop-2-enoate
CID 54231207
2-[2-bromo-3,5-bis(methoxymethoxy)-6-phenylphenyl]-N-(2-methoxyethyl)acetamide
CID 23147478
methyl 3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoate
CID 69037771
methyl 3-(5-naphthalen-1-ylfuran-2-yl)prop-2-enoate
CID 71445900
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
methyl 3-(5-thiophen-2-ylfuran-2-yl)prop-2-enoate
CID 75608706
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
ethyl 3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enoate
CID 53441856
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate (CID 23147279) is methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate is COCOc1cc(OCOC)c(-c2ccc(/C=C/C(=O)OC)o2)c(CC(=O)OC)c1Br.
What is the InChIKey of methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is YNDSFWDEMXRNSM-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23BrO9/c1-25-11-29-16-10-17(30-12-26-2)21(22)14(9-19(24)28-4)20(16)15-7-5-13(31-15)6-8-18(23)27-3/h5-8,10H,9,11-12H2,1-4H3/b8-6+.
What are the key properties of methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate?
methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 499.31 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 23147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).