dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate

C17H19BrO4 — CID 134887314

IUPACdimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESC=C(Br)CC(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H19BrO4/c1-13(18)12-17(15(19)21-2,16(20)22-3)11-7-10-14-8-5-4-6-9-14/h4-10H,1,11-12H2,2-3H3/b10-7+
InChIKeyMLLVJIRSXRQRSR-JXMROGBWSA-N
MW367.24 g/mol
LogP3.72
Rot. Bonds7

About dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate

dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate (PubChem CID 134887314) has the molecular formula C17H19BrO4 and a molecular weight of 367.24 g/mol. Its IUPAC name is dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
PubChem CID134887314
Molecular FormulaC17H19BrO4
Molecular Weight367.24 g/mol
Exact Mass366.05
IUPAC Namedimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESC=C(Br)CC(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H19BrO4/c1-13(18)12-17(15(19)21-2,16(20)22-3)11-7-10-14-8-5-4-6-9-14/h4-10H,1,11-12H2,2-3H3/b10-7+
InChIKeyMLLVJIRSXRQRSR-JXMROGBWSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate 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

dimethyl 2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 101398643
tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate
CID 102046698
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
CID 174312615
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278
methyl (E)-2-[(4-methylphenyl)sulfonylamino]-2,5-diphenylpent-4-enoate
CID 101398756
methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate (CID 134887314) is dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate is C=C(Br)CC(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The InChIKey is MLLVJIRSXRQRSR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19BrO4/c1-13(18)12-17(15(19)21-2,16(20)22-3)11-7-10-14-8-5-4-6-9-14/h4-10H,1,11-12H2,2-3H3/b10-7+.
What are the key properties of dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate?
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate has a molecular weight of 367.24 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 134887314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).