benzyl 4-[(E)-2-bromoethenyl]benzoate

C16H13BrO2 — CID 102410542

IUPACbenzyl 4-[(E)-2-bromoethenyl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(/C=C/Br)cc1
InChIInChI=1S/C16H13BrO2/c17-11-10-13-6-8-15(9-7-13)16(18)19-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+
InChIKeyXGMOVYCVRSMGIN-ZHACJKMWSA-N
MW317.18 g/mol
LogP4.41
Rot. Bonds4

About benzyl 4-[(E)-2-bromoethenyl]benzoate

benzyl 4-[(E)-2-bromoethenyl]benzoate (PubChem CID 102410542) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is benzyl 4-[(E)-2-bromoethenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(E)-2-bromoethenyl]benzoate
PubChem CID102410542
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Namebenzyl 4-[(E)-2-bromoethenyl]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(/C=C/Br)cc1
InChIInChI=1S/C16H13BrO2/c17-11-10-13-6-8-15(9-7-13)16(18)19-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+
InChIKeyXGMOVYCVRSMGIN-ZHACJKMWSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 4-[(E)-2-bromoethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl benzoate
CID 2345
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
benzyl 4-bromobenzoate
CID 603177
4-[(E)-4-(4-phenylmethoxycarbonylphenyl)but-1-enyl]benzoic acid
CID 21286600
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
phenyl 4-[(E)-2-bromoethenyl]benzoate
CID 102410543
benzyl 4-formamidobenzoate
CID 100979442
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-2-bromoethenyl]benzoate?
The IUPAC name of benzyl 4-[(E)-2-bromoethenyl]benzoate (CID 102410542) is benzyl 4-[(E)-2-bromoethenyl]benzoate.
What is the SMILES notation for benzyl 4-[(E)-2-bromoethenyl]benzoate?
The canonical SMILES for benzyl 4-[(E)-2-bromoethenyl]benzoate is O=C(OCc1ccccc1)c1ccc(/C=C/Br)cc1.
What is the InChIKey of benzyl 4-[(E)-2-bromoethenyl]benzoate?
The InChIKey is XGMOVYCVRSMGIN-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13BrO2/c17-11-10-13-6-8-15(9-7-13)16(18)19-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+.
What are the key properties of benzyl 4-[(E)-2-bromoethenyl]benzoate?
benzyl 4-[(E)-2-bromoethenyl]benzoate has a molecular weight of 317.18 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-2-bromoethenyl]benzoate is sourced from PubChem (CID 102410542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).