ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate

C30H27F2NO6 — CID 10940461

IUPACethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CC(OC(C)=O)(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C30H27F2NO6/c1-3-38-28(37)29(26(35)18-33(27(29)36)17-21-7-5-4-6-8-21)19-30(39-20(2)34,22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23/h4-16H,3,17-19H2,1-2H3
InChIKeyKTNJACQDTZTUNA-UHFFFAOYSA-N
MW535.54 g/mol
LogP4.32
Rot. Bonds9

About ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate

ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 10940461) has the molecular formula C30H27F2NO6 and a molecular weight of 535.54 g/mol. Its IUPAC name is ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
PubChem CID10940461
Molecular FormulaC30H27F2NO6
Molecular Weight535.54 g/mol
Exact Mass535.18
IUPAC Nameethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CC(OC(C)=O)(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C30H27F2NO6/c1-3-38-28(37)29(26(35)18-33(27(29)36)17-21-7-5-4-6-8-21)19-30(39-20(2)34,22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23/h4-16H,3,17-19H2,1-2H3
InChIKeyKTNJACQDTZTUNA-UHFFFAOYSA-N
XLogP4.32
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate (CID 10940461) is ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1(CC(OC(C)=O)(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is KTNJACQDTZTUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO6/c1-3-38-28(37)29(26(35)18-33(27(29)36)17-21-7-5-4-6-8-21)19-30(39-20(2)34,22-9-13-24(31)14-10-22)23-11-15-25(32)16-12-23/h4-16H,3,17-19H2,1-2H3.
What are the key properties of ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 535.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-acetyloxy-2,2-bis(4-fluorophenyl)ethyl]-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10940461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).