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

C29H25ClN4O3 — CID 167131554

IUPAC3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C29H25ClN4O3/c1-4-28(35)32-20-8-6-9-21(15-20)33-24-13-14-31-17-25(24)34(29(33)36)22-11-12-27(23(30)16-22)37-26-10-5-7-18(2)19(26)3/h4-17,28,32,35H,1H2,2-3H3
InChIKeyRVLAZHNFHWJQQS-UHFFFAOYSA-N
MW513.00 g/mol
LogP6.16
Rot. Bonds7

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

3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 167131554) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
PubChem CID167131554
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(C)c4C)c(Cl)c3)c3cnccc32)c1
InChIInChI=1S/C29H25ClN4O3/c1-4-28(35)32-20-8-6-9-21(15-20)33-24-13-14-31-17-25(24)34(29(33)36)22-11-12-27(23(30)16-22)37-26-10-5-7-18(2)19(26)3/h4-17,28,32,35H,1H2,2-3H3
InChIKeyRVLAZHNFHWJQQS-UHFFFAOYSA-N
XLogP6.16
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 56.16
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'}

Analyze 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one (CID 167131554) is 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-(2,3-dimethylphenoxy)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(C)c4C)c(Cl)c3)c3cnccc32)c1.
What is the InChIKey of 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is RVLAZHNFHWJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c1-4-28(35)32-20-8-6-9-21(15-20)33-24-13-14-31-17-25(24)34(29(33)36)22-11-12-27(23(30)16-22)37-26-10-5-7-18(2)19(26)3/h4-17,28,32,35H,1H2,2-3H3.
What are the key properties of 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 513.00 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]-1-[3-(1-hydroxyprop-2-enylamino)phenyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 167131554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).