ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate

C18H16Br2O3 — CID 134838302

IUPACethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H16Br2O3/c1-2-23-18(22)17(13-5-9-15(20)10-6-13)16(21)11-12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3
InChIKeyKOJRFSWRXNATKW-UHFFFAOYSA-N
MW440.13 g/mol
LogP4.67
Rot. Bonds6

About ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate

ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate (PubChem CID 134838302) has the molecular formula C18H16Br2O3 and a molecular weight of 440.13 g/mol. Its IUPAC name is ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate
PubChem CID134838302
Molecular FormulaC18H16Br2O3
Molecular Weight440.13 g/mol
Exact Mass437.95
IUPAC Nameethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H16Br2O3/c1-2-23-18(22)17(13-5-9-15(20)10-6-13)16(21)11-12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3
InChIKeyKOJRFSWRXNATKW-UHFFFAOYSA-N
XLogP4.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.13
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 95325
CID 95325
CID 7020609
CID 7020609
CID 11032083
CID 11032083
CID 12754876
CID 12754876
CID 21750597
CID 21750597
CID 254454
CID 254454
CID 3104645
CID 3104645
CID 10519382
CID 10519382
CID 235738
CID 235738
CID 132489151
CID 132489151
CID 132489155
CID 132489155
CID 1044256
CID 1044256

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate?
The IUPAC name of ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate (CID 134838302) is ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate is CCOC(=O)C(C(=O)Cc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate?
The InChIKey is KOJRFSWRXNATKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O3/c1-2-23-18(22)17(13-5-9-15(20)10-6-13)16(21)11-12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3.
What are the key properties of ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate?
ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate has a molecular weight of 440.13 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(4-bromophenyl)-3-oxobutanoate is sourced from PubChem (CID 134838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).