1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C30H27NO3 — CID 66662245

IUPAC1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(/C=C/c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cc2)cc1
InChIInChI=1S/C30H27NO3/c1-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)29(16-17-29)28(33)31-19-18-30(20-31)26-5-3-2-4-25(26)27(32)34-30/h2-15H,16-20H2,1H3/b11-10+
InChIKeyYXBQIDVNRNKQQE-ZHACJKMWSA-N
MW449.55 g/mol
LogP5.50
Rot. Bonds4

About 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662245) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662245
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(/C=C/c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cc2)cc1
InChIInChI=1S/C30H27NO3/c1-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)29(16-17-29)28(33)31-19-18-30(20-31)26-5-3-2-4-25(26)27(32)34-30/h2-15H,16-20H2,1H3/b11-10+
InChIKeyYXBQIDVNRNKQQE-ZHACJKMWSA-N
XLogP5.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662245) is 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is Cc1ccc(/C=C/c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cc2)cc1.
What is the InChIKey of 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is YXBQIDVNRNKQQE-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H27NO3/c1-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)29(16-17-29)28(33)31-19-18-30(20-31)26-5-3-2-4-25(26)27(32)34-30/h2-15H,16-20H2,1H3/b11-10+.
What are the key properties of 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 449.55 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).