ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate

C20H21BrO4 — CID 71713736

IUPACethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cc(OCc2ccccc2)c(OC)cc1Br
InChIInChI=1S/C20H21BrO4/c1-3-24-20(22)11-7-10-16-12-19(18(23-2)13-17(16)21)25-14-15-8-5-4-6-9-15/h4-9,11-13H,3,10,14H2,1-2H3/b11-7+
InChIKeyPRYGSHXLCZFNLY-YRNVUSSQSA-N
MW405.29 g/mol
LogP4.70
Rot. Bonds8

About ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate

ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate (PubChem CID 71713736) has the molecular formula C20H21BrO4 and a molecular weight of 405.29 g/mol. Its IUPAC name is ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
PubChem CID71713736
Molecular FormulaC20H21BrO4
Molecular Weight405.29 g/mol
Exact Mass404.06
IUPAC Nameethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cc(OCc2ccccc2)c(OC)cc1Br
InChIInChI=1S/C20H21BrO4/c1-3-24-20(22)11-7-10-16-12-19(18(23-2)13-17(16)21)25-14-15-8-5-4-6-9-15/h4-9,11-13H,3,10,14H2,1-2H3/b11-7+
InChIKeyPRYGSHXLCZFNLY-YRNVUSSQSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.70
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

ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
ethyl (E)-5-(3-methoxy-2-phenylmethoxyphenyl)pent-2-enoate
CID 25208371
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
CID 19372353
ethyl (2E,6E,10E)-12-(5-bromo-2-methoxy-4-phenylmethoxyphenoxy)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 102259154
1-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)pentan-3-amine
CID 126483906
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (E)-4-(5-acetyl-2-hydroxy-3-methoxyphenyl)but-2-enoate
CID 18951947
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate (CID 71713736) is ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate is CCOC(=O)/C=C/Cc1cc(OCc2ccccc2)c(OC)cc1Br.
What is the InChIKey of ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate?
The InChIKey is PRYGSHXLCZFNLY-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H21BrO4/c1-3-24-20(22)11-7-10-16-12-19(18(23-2)13-17(16)21)25-14-15-8-5-4-6-9-15/h4-9,11-13H,3,10,14H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate?
ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate has a molecular weight of 405.29 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-bromo-4-methoxy-5-phenylmethoxyphenyl)but-2-enoate is sourced from PubChem (CID 71713736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).