6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one

C25H19FN2O4 — CID 70653847

IUPAC6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
SMILESO=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCCOc3ccc(F)cc3)cc12
InChIInChI=1S/C25H19FN2O4/c26-17-4-6-19(7-5-17)30-11-2-12-31-20-8-9-24-21(14-20)23(29)15-25(32-24)22-13-18-3-1-10-28(18)16-27-22/h1,3-10,13-16H,2,11-12H2
InChIKeyQAECQDMJUIBTKW-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.09
Rot. Bonds7

About 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one

6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one (PubChem CID 70653847) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one.

Molecular Properties

Compound Name6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
PubChem CID70653847
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
SMILESO=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCCOc3ccc(F)cc3)cc12
InChIInChI=1S/C25H19FN2O4/c26-17-4-6-19(7-5-17)30-11-2-12-31-20-8-9-24-21(14-20)23(29)15-25(32-24)22-13-18-3-1-10-28(18)16-27-22/h1,3-10,13-16H,2,11-12H2
InChIKeyQAECQDMJUIBTKW-UHFFFAOYSA-N
XLogP5.09
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
The IUPAC name of 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one (CID 70653847) is 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one.
What is the SMILES notation for 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
The canonical SMILES for 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one is O=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCCOc3ccc(F)cc3)cc12.
What is the InChIKey of 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
The InChIKey is QAECQDMJUIBTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c26-17-4-6-19(7-5-17)30-11-2-12-31-20-8-9-24-21(14-20)23(29)15-25(32-24)22-13-18-3-1-10-28(18)16-27-22/h1,3-10,13-16H,2,11-12H2.
What are the key properties of 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one?
6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one has a molecular weight of 430.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenoxy)propoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one is sourced from PubChem (CID 70653847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).