1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H23N3O4 — CID 18819123

IUPAC1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccn2)cc1
InChIInChI=1S/C26H23N3O4/c1-2-3-6-16-32-18-12-10-17(11-13-18)22-21-23(30)19-8-4-5-9-20(19)33-24(21)25(31)29(22)26-27-14-7-15-28-26/h4-5,7-15,22H,2-3,6,16H2,1H3
InChIKeyPWWPVHXYZIZUJL-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.90
Rot. Bonds7

About 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819123) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819123
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccn2)cc1
InChIInChI=1S/C26H23N3O4/c1-2-3-6-16-32-18-12-10-17(11-13-18)22-21-23(30)19-8-4-5-9-20(19)33-24(21)25(31)29(22)26-27-14-7-15-28-26/h4-5,7-15,22H,2-3,6,16H2,1H3
InChIKeyPWWPVHXYZIZUJL-UHFFFAOYSA-N
XLogP4.90
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305052
1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820787
2-(4-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852453
(1R)-2-(5-methyl-2-pyridinyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305835
(1S)-1-(4-butoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143281
1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
1-(4-butoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4104764
(1R)-1-(3-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305038
7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708808
1-(4-fluorophenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4212829
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
1-(4-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113890

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819123) is 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ncccn2)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PWWPVHXYZIZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-2-3-6-16-32-18-12-10-17(11-13-18)22-21-23(30)19-8-4-5-9-20(19)33-24(21)25(31)29(22)26-27-14-7-15-28-26/h4-5,7-15,22H,2-3,6,16H2,1H3.
What are the key properties of 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 441.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).