(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H15BrO4 — CID 7604103

IUPAC(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C)cc1COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C16H15BrO4/c1-11-3-6-14(19-2)12(9-11)10-20-16(18)8-5-13-4-7-15(17)21-13/h3-9H,10H2,1-2H3/b8-5+
InChIKeyMEPPSWUYUXTHIC-VMPITWQZSA-N
MW351.20 g/mol
LogP4.12
Rot. Bonds5

About (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7604103) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7604103
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(C)cc1COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C16H15BrO4/c1-11-3-6-14(19-2)12(9-11)10-20-16(18)8-5-13-4-7-15(17)21-13/h3-9H,10H2,1-2H3/b8-5+
InChIKeyMEPPSWUYUXTHIC-VMPITWQZSA-N
XLogP4.12
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
(5-acetyl-2-ethoxyphenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 71953426
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46620405
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 46810129
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868653
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
(3,4-dichlorophenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875213
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
CID 9010730

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7604103) is (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc(C)cc1COC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is MEPPSWUYUXTHIC-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-11-3-6-14(19-2)12(9-11)10-20-16(18)8-5-13-4-7-15(17)21-13/h3-9H,10H2,1-2H3/b8-5+.
What are the key properties of (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 351.20 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7604103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).