3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one

C27H20ClFN4O3 — CID 167131454

IUPAC3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(Cl)c4F)cc3)c3cnccc32)c1
InChIInChI=1S/C27H20ClFN4O3/c1-2-25(34)31-17-5-3-6-19(15-17)33-22-13-14-30-16-23(22)32(27(33)35)18-9-11-20(12-10-18)36-24-8-4-7-21(28)26(24)29/h2-16,25,31,34H,1H2
InChIKeyUXBCACOQTSCZCW-UHFFFAOYSA-N
MW502.93 g/mol
LogP5.68
Rot. Bonds7

About 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one

3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 167131454) has the molecular formula C27H20ClFN4O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
PubChem CID167131454
Molecular FormulaC27H20ClFN4O3
Molecular Weight502.93 g/mol
Exact Mass502.12
IUPAC Name3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(Cl)c4F)cc3)c3cnccc32)c1
InChIInChI=1S/C27H20ClFN4O3/c1-2-25(34)31-17-5-3-6-19(15-17)33-22-13-14-30-16-23(22)32(27(33)35)18-9-11-20(12-10-18)36-24-8-4-7-21(28)26(24)29/h2-16,25,31,34H,1H2
InChIKeyUXBCACOQTSCZCW-UHFFFAOYSA-N
XLogP5.68
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one (CID 167131454) is 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one is C=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(Cl)c4F)cc3)c3cnccc32)c1.
What is the InChIKey of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is UXBCACOQTSCZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3/c1-2-25(34)31-17-5-3-6-19(15-17)33-22-13-14-30-16-23(22)32(27(33)35)18-9-11-20(12-10-18)36-24-8-4-7-21(28)26(24)29/h2-16,25,31,34H,1H2.
What are the key properties of 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 502.93 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-fluorophenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 167131454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).