ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate

C28H25Cl2NO4 — CID 100960730

IUPACethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@]12CN(Cc3ccccc3)C(=O)C1OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C28H25Cl2NO4/c1-2-34-26(33)27-17-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)35-24(27)25(32)31(18-27)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3/t24?,27-/m1/s1
InChIKeyKKZZQLJUJSYWGO-LFHRXCRSSA-N
MW510.42 g/mol
LogP5.62
Rot. Bonds6

About ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate

ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate (PubChem CID 100960730) has the molecular formula C28H25Cl2NO4 and a molecular weight of 510.42 g/mol. Its IUPAC name is ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate
PubChem CID100960730
Molecular FormulaC28H25Cl2NO4
Molecular Weight510.42 g/mol
Exact Mass509.12
IUPAC Nameethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@]12CN(Cc3ccccc3)C(=O)C1OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C28H25Cl2NO4/c1-2-34-26(33)27-17-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)35-24(27)25(32)31(18-27)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3/t24?,27-/m1/s1
InChIKeyKKZZQLJUJSYWGO-LFHRXCRSSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate (CID 100960730) is ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate is CCOC(=O)[C@]12CN(Cc3ccccc3)C(=O)C1OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2.
What is the InChIKey of ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate?
The InChIKey is KKZZQLJUJSYWGO-LFHRXCRSSA-N. The full InChI is InChI=1S/C28H25Cl2NO4/c1-2-34-26(33)27-17-28(20-8-12-22(29)13-9-20,21-10-14-23(30)15-11-21)35-24(27)25(32)31(18-27)16-19-6-4-3-5-7-19/h3-15,24H,2,16-18H2,1H3/t24?,27-/m1/s1.
What are the key properties of ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate?
ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate has a molecular weight of 510.42 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR)-5-benzyl-2,2-bis(4-chlorophenyl)-6-oxo-4,6a-dihydro-3H-furo[2,3-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 100960730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).