1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C30H34N2O4 — CID 162196378

IUPAC1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCOc1ccc(-c2nc(=O)c3c(-c4ccc(OCCCCCC)cc4)nc(=O)c2=3)cc1
InChIInChI=1S/C30H34N2O4/c1-3-5-7-9-19-35-23-15-11-21(12-16-23)27-25-26(30(34)31-27)28(32-29(25)33)22-13-17-24(18-14-22)36-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyZQZLDISPSSNEMW-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.05
Rot. Bonds14

About 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 162196378) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID162196378
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCOc1ccc(-c2nc(=O)c3c(-c4ccc(OCCCCCC)cc4)nc(=O)c2=3)cc1
InChIInChI=1S/C30H34N2O4/c1-3-5-7-9-19-35-23-15-11-21(12-16-23)27-25-26(30(34)31-27)28(32-29(25)33)22-13-17-24(18-14-22)36-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyZQZLDISPSSNEMW-UHFFFAOYSA-N
XLogP6.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
1,4-dipentoxybenzene
CID 18314717
3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine
CID 19050000
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 162196378) is 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCOc1ccc(-c2nc(=O)c3c(-c4ccc(OCCCCCC)cc4)nc(=O)c2=3)cc1.
What is the InChIKey of 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is ZQZLDISPSSNEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-3-5-7-9-19-35-23-15-11-21(12-16-23)27-25-26(30(34)31-27)28(32-29(25)33)22-13-17-24(18-14-22)36-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3.
What are the key properties of 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 486.61 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 162196378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).