2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one

C29H23NO2 — CID 13129379

IUPAC2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one
SMILESCOC1(c2ccccc2)C(=O)C(c2ccccc2)=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H23NO2/c1-32-29(24-18-10-4-11-19-24)28(31)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)30(29)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyCRBOECTZXOTCHI-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.14
Rot. Bonds5

About 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one

2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one (PubChem CID 13129379) has the molecular formula C29H23NO2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one.

Molecular Properties

Compound Name2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one
PubChem CID13129379
Molecular FormulaC29H23NO2
Molecular Weight417.51 g/mol
Exact Mass417.17
IUPAC Name2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one
SMILESCOC1(c2ccccc2)C(=O)C(c2ccccc2)=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C29H23NO2/c1-32-29(24-18-10-4-11-19-24)28(31)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)30(29)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyCRBOECTZXOTCHI-UHFFFAOYSA-N
XLogP6.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.14
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 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one?
The IUPAC name of 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one (CID 13129379) is 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one.
What is the SMILES notation for 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one?
The canonical SMILES for 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one is COC1(c2ccccc2)C(=O)C(c2ccccc2)=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one?
The InChIKey is CRBOECTZXOTCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2/c1-32-29(24-18-10-4-11-19-24)28(31)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)30(29)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one?
2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one has a molecular weight of 417.51 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,2,4,5-tetraphenylpyrrol-3-one is sourced from PubChem (CID 13129379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).