dimethyl 2-benzhydrylpropanedioate

C18H18O4 — CID 102513304

IUPACdimethyl 2-benzhydrylpropanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4/c1-21-17(19)16(18(20)22-2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyARAOFNAKEGVVTN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.78
Rot. Bonds5

About dimethyl 2-benzhydrylpropanedioate

dimethyl 2-benzhydrylpropanedioate (PubChem CID 102513304) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is dimethyl 2-benzhydrylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-benzhydrylpropanedioate
PubChem CID102513304
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namedimethyl 2-benzhydrylpropanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4/c1-21-17(19)16(18(20)22-2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3
InChIKeyARAOFNAKEGVVTN-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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-benzhydrylpropanedioate?
The IUPAC name of dimethyl 2-benzhydrylpropanedioate (CID 102513304) is dimethyl 2-benzhydrylpropanedioate.
What is the SMILES notation for dimethyl 2-benzhydrylpropanedioate?
The canonical SMILES for dimethyl 2-benzhydrylpropanedioate is COC(=O)C(C(=O)OC)C(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-benzhydrylpropanedioate?
The InChIKey is ARAOFNAKEGVVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)16(18(20)22-2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-16H,1-2H3.
What are the key properties of dimethyl 2-benzhydrylpropanedioate?
dimethyl 2-benzhydrylpropanedioate has a molecular weight of 298.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzhydrylpropanedioate is sourced from PubChem (CID 102513304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).