(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate

C18H17BrO4 — CID 7852923

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2ccccc2)c(OC)cc1Br
InChIInChI=1S/C18H17BrO4/c1-21-16-11-15(19)17(22-2)10-14(16)12-23-18(20)9-8-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b9-8+
InChIKeyPFHXJSDOPCWWNT-CMDGGOBGSA-N
MW377.23 g/mol
LogP4.22
Rot. Bonds6

About (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate

(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 7852923) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
PubChem CID7852923
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate
SMILESCOc1cc(COC(=O)/C=C/c2ccccc2)c(OC)cc1Br
InChIInChI=1S/C18H17BrO4/c1-21-16-11-15(19)17(22-2)10-14(16)12-23-18(20)9-8-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b9-8+
InChIKeyPFHXJSDOPCWWNT-CMDGGOBGSA-N
XLogP4.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.22
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

(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8649028
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
(2-bromo-4,5-dimethoxyphenyl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 9061154
(5-acetyl-2-methoxyphenyl)methyl 3-(3-methoxyphenyl)prop-2-enoate
CID 71954010
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
(4-bromo-2,5-dimethoxyphenyl)methyl thiophene-2-carboxylate
CID 8631233
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
(2-phenoxyphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765917
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate (CID 7852923) is (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate is COc1cc(COC(=O)/C=C/c2ccccc2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is PFHXJSDOPCWWNT-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-21-16-11-15(19)17(22-2)10-14(16)12-23-18(20)9-8-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/b9-8+.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate?
(4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 377.23 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7852923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).