3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C25H20Cl2N4O3 — CID 129051787

About 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129051787) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129051787
• Molecular Formula: C25H20Cl2N4O3
• Molecular Weight: 495.37 g/mol
• Exact Mass: 494.09
• IUPAC Name: 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C25H20Cl2N4O3/c1-2-24(32)29-12-10-17(15-29)31-22-9-11-28-14-23(22)30(25(31)33)16-3-5-18(6-4-16)34-19-7-8-20(26)21(27)13-19/h2-9,11,13-14,17H,1,10,12,15H2/t17-/m1/s1
• InChIKey: UZVFTKSUZFRZBE-QGZVFWFLSA-N
• XLogP: 5.25
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129051787) is 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)c3cnccc32)C1.

What is the InChIKey of 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is UZVFTKSUZFRZBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-2-24(32)29-12-10-17(15-29)31-22-9-11-28-14-23(22)30(25(31)33)16-3-5-18(6-4-16)34-19-7-8-20(26)21(27)13-19/h2-9,11,13-14,17H,1,10,12,15H2/t17-/m1/s1.

What are the key properties of 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 495.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,4-dichlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129051787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).