dimethyl 2,3-diphenylbutanedioate

C18H18O4 — CID 578484

IUPACdimethyl 2,3-diphenylbutanedioate
SMILESCOC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H18O4/c1-21-17(19)15(13-9-5-3-6-10-13)16(18(20)22-2)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyJFIQBXWLKNJROM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.90
Rot. Bonds5

About dimethyl 2,3-diphenylbutanedioate

dimethyl 2,3-diphenylbutanedioate (PubChem CID 578484) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is dimethyl 2,3-diphenylbutanedioate.

Molecular Properties

Compound Namedimethyl 2,3-diphenylbutanedioate
PubChem CID578484
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namedimethyl 2,3-diphenylbutanedioate
SMILESCOC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H18O4/c1-21-17(19)15(13-9-5-3-6-10-13)16(18(20)22-2)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyJFIQBXWLKNJROM-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-diphenylbutanedioate?
The IUPAC name of dimethyl 2,3-diphenylbutanedioate (CID 578484) is dimethyl 2,3-diphenylbutanedioate.
What is the SMILES notation for dimethyl 2,3-diphenylbutanedioate?
The canonical SMILES for dimethyl 2,3-diphenylbutanedioate is COC(=O)C(c1ccccc1)C(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2,3-diphenylbutanedioate?
The InChIKey is JFIQBXWLKNJROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)15(13-9-5-3-6-10-13)16(18(20)22-2)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3.
What are the key properties of dimethyl 2,3-diphenylbutanedioate?
dimethyl 2,3-diphenylbutanedioate has a molecular weight of 298.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-diphenylbutanedioate is sourced from PubChem (CID 578484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).