methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate

C23H18Br2O3 — CID 18973794

IUPACmethyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
SMILESCOC(=O)c1cc(Br)c(/C=C/c2ccccc2OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H18Br2O3/c1-27-23(26)18-13-20(24)19(21(25)14-18)12-11-17-9-5-6-10-22(17)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b12-11+
InChIKeyXMWQAPXRBAHCEN-VAWYXSNFSA-N
MW502.20 g/mol
LogP6.75
Rot. Bonds6

About methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate

methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate (PubChem CID 18973794) has the molecular formula C23H18Br2O3 and a molecular weight of 502.20 g/mol. Its IUPAC name is methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
PubChem CID18973794
Molecular FormulaC23H18Br2O3
Molecular Weight502.20 g/mol
Exact Mass499.96
IUPAC Namemethyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
SMILESCOC(=O)c1cc(Br)c(/C=C/c2ccccc2OCc2ccccc2)c(Br)c1
InChIInChI=1S/C23H18Br2O3/c1-27-23(26)18-13-20(24)19(21(25)14-18)12-11-17-9-5-6-10-22(17)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b12-11+
InChIKeyXMWQAPXRBAHCEN-VAWYXSNFSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.20
LogP ≤ 56.75
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

methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 18973994
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
methyl 3-[[2-(2-methylprop-1-enyl)phenoxy]methyl]benzoate
CID 10827780
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
methyl 4-ethenyl-8-phenylmethoxynaphthalene-2-carboxylate
CID 10041568
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate?
The IUPAC name of methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate (CID 18973794) is methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate?
The canonical SMILES for methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate is COC(=O)c1cc(Br)c(/C=C/c2ccccc2OCc2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate?
The InChIKey is XMWQAPXRBAHCEN-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H18Br2O3/c1-27-23(26)18-13-20(24)19(21(25)14-18)12-11-17-9-5-6-10-22(17)28-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b12-11+.
What are the key properties of methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate?
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate has a molecular weight of 502.20 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 18973794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).