ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate

C30H25BrO3 — CID 141454766

IUPACethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=C(c2ccccc2)c2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H25BrO3/c1-2-33-28(32)21-34-27-19-15-25(16-20-27)30(23-11-7-4-8-12-23)29(22-9-5-3-6-10-22)24-13-17-26(31)18-14-24/h3-20H,2,21H2,1H3
InChIKeyXUCNNZYGRJQSHZ-UHFFFAOYSA-N
MW513.43 g/mol
LogP7.40
Rot. Bonds8

About ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate

ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate (PubChem CID 141454766) has the molecular formula C30H25BrO3 and a molecular weight of 513.43 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
PubChem CID141454766
Molecular FormulaC30H25BrO3
Molecular Weight513.43 g/mol
Exact Mass512.10
IUPAC Nameethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=C(c2ccccc2)c2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H25BrO3/c1-2-33-28(32)21-34-27-19-15-25(16-20-27)30(23-11-7-4-8-12-23)29(22-9-5-3-6-10-22)24-13-17-26(31)18-14-24/h3-20H,2,21H2,1H3
InChIKeyXUCNNZYGRJQSHZ-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125
ethyl 2-[4-[4-(2-oxoethoxy)benzoyl]phenoxy]acetate
CID 118085162
1-bromo-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene
CID 132514241
1-bromo-4-[4-[2-[4-(4-bromophenoxy)phenyl]-1,2-diphenylethenyl]phenoxy]benzene
CID 156703039
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140411
1-(4-bromophenyl)-2-(4-phenylphenoxy)ethanone
CID 4309178
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] benzoate
CID 7868379
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 142006795
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate (CID 141454766) is ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=C(c2ccccc2)c2ccc(Br)cc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate?
The InChIKey is XUCNNZYGRJQSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrO3/c1-2-33-28(32)21-34-27-19-15-25(16-20-27)30(23-11-7-4-8-12-23)29(22-9-5-3-6-10-22)24-13-17-26(31)18-14-24/h3-20H,2,21H2,1H3.
What are the key properties of ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate?
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate has a molecular weight of 513.43 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate is sourced from PubChem (CID 141454766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).