1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H20FN3O4 — CID 18820787

IUPAC1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ncccn2)cc1
InChIInChI=1S/C25H20FN3O4/c1-2-3-13-32-17-8-5-15(6-9-17)21-20-22(30)18-14-16(26)7-10-19(18)33-23(20)24(31)29(21)25-27-11-4-12-28-25/h4-12,14,21H,2-3,13H2,1H3
InChIKeyMNTACUIUZGMTRC-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.65
Rot. Bonds6

About 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820787) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18820787
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ncccn2)cc1
InChIInChI=1S/C25H20FN3O4/c1-2-3-13-32-17-8-5-15(6-9-17)21-20-22(30)18-14-16(26)7-10-19(18)33-23(20)24(31)29(21)25-27-11-4-12-28-25/h4-12,14,21H,2-3,13H2,1H3
InChIKeyMNTACUIUZGMTRC-UHFFFAOYSA-N
XLogP4.65
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-pentoxyphenyl)-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819123
1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707345
1-(4-ethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819278
7-fluoro-1-(4-hexoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707091
1-(4-ethoxy-3-methoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820782
7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854704
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708421
1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855713
7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708781
2-(3,4-dimethylphenyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855688
7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820728
1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819827

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820787) is 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ncccn2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MNTACUIUZGMTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-2-3-13-32-17-8-5-15(6-9-17)21-20-22(30)18-14-16(26)7-10-19(18)33-23(20)24(31)29(21)25-27-11-4-12-28-25/h4-12,14,21H,2-3,13H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 445.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).