dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate

C20H18Br2O4 — CID 100945465

IUPACdimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C/c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2O4/c1-25-19(23)18(20(24)26-2)17(14-6-10-16(22)11-7-14)12-5-13-3-8-15(21)9-4-13/h3-12,17-18H,1-2H3/b12-5+/t17-/m1/s1
InChIKeyHRKKGMQBKLFMEN-UPKKBRNCSA-N
MW482.17 g/mol
LogP4.97
Rot. Bonds6

About dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate

dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate (PubChem CID 100945465) has the molecular formula C20H18Br2O4 and a molecular weight of 482.17 g/mol. Its IUPAC name is dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate
PubChem CID100945465
Molecular FormulaC20H18Br2O4
Molecular Weight482.17 g/mol
Exact Mass479.96
IUPAC Namedimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=C/c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2O4/c1-25-19(23)18(20(24)26-2)17(14-6-10-16(22)11-7-14)12-5-13-3-8-15(21)9-4-13/h3-12,17-18H,1-2H3/b12-5+/t17-/m1/s1
InChIKeyHRKKGMQBKLFMEN-UPKKBRNCSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.17
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate (CID 100945465) is dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=C/c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate?
The InChIKey is HRKKGMQBKLFMEN-UPKKBRNCSA-N. The full InChI is InChI=1S/C20H18Br2O4/c1-25-19(23)18(20(24)26-2)17(14-6-10-16(22)11-7-14)12-5-13-3-8-15(21)9-4-13/h3-12,17-18H,1-2H3/b12-5+/t17-/m1/s1.
What are the key properties of dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate?
dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate has a molecular weight of 482.17 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1S)-1,3-bis(4-bromophenyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 100945465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).