dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate

C20H17Br2FO4 — CID 122234320

IUPACdimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@H](/C=C/c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C20H17Br2FO4/c1-26-18(24)20(23,19(25)27-2)17(14-6-4-8-16(22)12-14)10-9-13-5-3-7-15(21)11-13/h3-12,17H,1-2H3/b10-9+/t17-/m1/s1
InChIKeyDKYOOBPFQRRZTK-OAGJVSPASA-N
MW500.16 g/mol
LogP5.06
Rot. Bonds6

About dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate

dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate (PubChem CID 122234320) has the molecular formula C20H17Br2FO4 and a molecular weight of 500.16 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate
PubChem CID122234320
Molecular FormulaC20H17Br2FO4
Molecular Weight500.16 g/mol
Exact Mass497.95
IUPAC Namedimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@H](/C=C/c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C20H17Br2FO4/c1-26-18(24)20(23,19(25)27-2)17(14-6-4-8-16(22)12-14)10-9-13-5-3-7-15(21)11-13/h3-12,17H,1-2H3/b10-9+/t17-/m1/s1
InChIKeyDKYOOBPFQRRZTK-OAGJVSPASA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.16
LogP ≤ 55.06
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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Related Compounds

1,3-Dimethyl 2-(4-bromophenyl)propanedioate
CID 21750597
ethyl (E)-2-acetyl-3,5-bis(3-bromophenyl)-2-fluoropent-4-enoate
CID 132489151
ethyl (E)-2-acetyl-3,5-bis(4-bromophenyl)-2-fluoropent-4-enoate
CID 132489155
(S,E)-Dimethyl 2-(1,3-diphenylallyl)malonate
CID 9927271
(e)-Dimethyl 2-(1,3-diphenylallyl)malonate
CID 10087616
dimethyl (R,E)-2-(1,3-diphenylallyl)malonate
CID 11141880
Dimethyl 2-benzhydrylpropanedioate
CID 102513304
Diethyl 2-(2-bromobenzyl)malonate
CID 12853296
2-((3-Bromo-5-fluorophenyl)methyl)-3-methoxy-3-oxopropanoic acid
CID 103973437
Ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 101908650
Dimethyl 2-[3-fluoro-2-(4-phenylphenyl)prop-2-enyl]propanedioate
CID 134854441
dimethyl 2-fluoro-2-[(1S)-1-(4-phenylphenyl)prop-2-enyl]propanedioate
CID 134959491

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate (CID 122234320) is dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate is COC(=O)C(F)(C(=O)OC)[C@H](/C=C/c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate?
The InChIKey is DKYOOBPFQRRZTK-OAGJVSPASA-N. The full InChI is InChI=1S/C20H17Br2FO4/c1-26-18(24)20(23,19(25)27-2)17(14-6-4-8-16(22)12-14)10-9-13-5-3-7-15(21)11-13/h3-12,17H,1-2H3/b10-9+/t17-/m1/s1.
What are the key properties of dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate?
dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate has a molecular weight of 500.16 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-1,3-bis(3-bromophenyl)prop-2-enyl]-2-fluoropropanedioate is sourced from PubChem (CID 122234320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).