1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione

C40H27NO5 — CID 23553867

IUPAC1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Oc3ccccc3)cc2)=C(c2ccc(Oc3ccccc3)cc2)C(=O)N1c1ccccc1Oc1ccccc1
InChIInChI=1S/C40H27NO5/c42-39-37(28-20-24-33(25-21-28)44-30-12-4-1-5-13-30)38(29-22-26-34(27-23-29)45-31-14-6-2-7-15-31)40(43)41(39)35-18-10-11-19-36(35)46-32-16-8-3-9-17-32/h1-27H
InChIKeyJWSCETLVFJHFCL-UHFFFAOYSA-N
MW601.66 g/mol
LogP9.55
Rot. Bonds9

About 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione

1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione (PubChem CID 23553867) has the molecular formula C40H27NO5 and a molecular weight of 601.66 g/mol. Its IUPAC name is 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione
PubChem CID23553867
Molecular FormulaC40H27NO5
Molecular Weight601.66 g/mol
Exact Mass601.19
IUPAC Name1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Oc3ccccc3)cc2)=C(c2ccc(Oc3ccccc3)cc2)C(=O)N1c1ccccc1Oc1ccccc1
InChIInChI=1S/C40H27NO5/c42-39-37(28-20-24-33(25-21-28)44-30-12-4-1-5-13-30)38(29-22-26-34(27-23-29)45-31-14-6-2-7-15-31)40(43)41(39)35-18-10-11-19-36(35)46-32-16-8-3-9-17-32/h1-27H
InChIKeyJWSCETLVFJHFCL-UHFFFAOYSA-N
XLogP9.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione (CID 23553867) is 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione is O=C1C(c2ccc(Oc3ccccc3)cc2)=C(c2ccc(Oc3ccccc3)cc2)C(=O)N1c1ccccc1Oc1ccccc1.
What is the InChIKey of 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione?
The InChIKey is JWSCETLVFJHFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO5/c42-39-37(28-20-24-33(25-21-28)44-30-12-4-1-5-13-30)38(29-22-26-34(27-23-29)45-31-14-6-2-7-15-31)40(43)41(39)35-18-10-11-19-36(35)46-32-16-8-3-9-17-32/h1-27H.
What are the key properties of 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione?
1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione has a molecular weight of 601.66 g/mol, XLogP of 9.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 23553867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).