3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C21H23FN2O3 — CID 5308595

IUPAC3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1OC
InChIInChI=1S/C21H23FN2O3/c1-3-27-18-11-6-14(13-19(18)26-2)20-23-12-4-5-17(23)21(25)24(20)16-9-7-15(22)8-10-16/h6-11,13,17,20H,3-5,12H2,1-2H3
InChIKeySGGRXKAFPVNVDN-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.74
Rot. Bonds5

About 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5308595) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID5308595
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1OC
InChIInChI=1S/C21H23FN2O3/c1-3-27-18-11-6-14(13-19(18)26-2)20-23-12-4-5-17(23)21(25)24(20)16-9-7-15(22)8-10-16/h6-11,13,17,20H,3-5,12H2,1-2H3
InChIKeySGGRXKAFPVNVDN-UHFFFAOYSA-N
XLogP3.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5308595) is 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CCOc1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is SGGRXKAFPVNVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-3-27-18-11-6-14(13-19(18)26-2)20-23-12-4-5-17(23)21(25)24(20)16-9-7-15(22)8-10-16/h6-11,13,17,20H,3-5,12H2,1-2H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 370.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5308595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).