dimethyl 2-(4-phenylbenzoyl)propanedioate

C18H16O5 — CID 10852564

IUPACdimethyl 2-(4-phenylbenzoyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O5/c1-22-17(20)15(18(21)23-2)16(19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,1-2H3
InChIKeyQSCUZRKHAGJZFJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.50
Rot. Bonds5

About dimethyl 2-(4-phenylbenzoyl)propanedioate

dimethyl 2-(4-phenylbenzoyl)propanedioate (PubChem CID 10852564) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is dimethyl 2-(4-phenylbenzoyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-phenylbenzoyl)propanedioate
PubChem CID10852564
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namedimethyl 2-(4-phenylbenzoyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H16O5/c1-22-17(20)15(18(21)23-2)16(19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,1-2H3
InChIKeyQSCUZRKHAGJZFJ-UHFFFAOYSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methylimino-2-(4-phenylbenzoyl)butanoate
CID 89181751
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
CID 98079477
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl 2-phenylazulene-6-carboxylate
CID 23257786
(2R)-1-(4-methoxyphenyl)-2-(4-phenylphenoxy)propan-1-one
CID 2571565

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-phenylbenzoyl)propanedioate?
The IUPAC name of dimethyl 2-(4-phenylbenzoyl)propanedioate (CID 10852564) is dimethyl 2-(4-phenylbenzoyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-phenylbenzoyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-phenylbenzoyl)propanedioate is COC(=O)C(C(=O)OC)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of dimethyl 2-(4-phenylbenzoyl)propanedioate?
The InChIKey is QSCUZRKHAGJZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-22-17(20)15(18(21)23-2)16(19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,15H,1-2H3.
What are the key properties of dimethyl 2-(4-phenylbenzoyl)propanedioate?
dimethyl 2-(4-phenylbenzoyl)propanedioate has a molecular weight of 312.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-phenylbenzoyl)propanedioate is sourced from PubChem (CID 10852564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).