2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid

C28H28ClN3O3 — CID 18950607

IUPAC2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid
SMILESC=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C28H28ClN3O3/c1-5-10-21-14-19(16-32-23(6-2)31-24-17(3)13-18(4)30-27(24)32)15-22(29)25(21)35-26(28(33)34)20-11-8-7-9-12-20/h5,7-9,11-15,26H,1,6,10,16H2,2-4H3,(H,33,34)
InChIKeyBLNGJVAUJVYIMH-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.25
Rot. Bonds9

About 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid

2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid (PubChem CID 18950607) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid
PubChem CID18950607
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid
SMILESC=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C28H28ClN3O3/c1-5-10-21-14-19(16-32-23(6-2)31-24-17(3)13-18(4)30-27(24)32)15-22(29)25(21)35-26(28(33)34)20-11-8-7-9-12-20/h5,7-9,11-15,26H,1,6,10,16H2,2-4H3,(H,33,34)
InChIKeyBLNGJVAUJVYIMH-UHFFFAOYSA-N
XLogP6.25
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid (CID 18950607) is 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid is C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(Cl)c1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid?
The InChIKey is BLNGJVAUJVYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-5-10-21-14-19(16-32-23(6-2)31-24-17(3)13-18(4)30-27(24)32)15-22(29)25(21)35-26(28(33)34)20-11-8-7-9-12-20/h5,7-9,11-15,26H,1,6,10,16H2,2-4H3,(H,33,34).
What are the key properties of 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid?
2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid has a molecular weight of 490.00 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-prop-2-enylphenoxy]-2-phenylacetic acid is sourced from PubChem (CID 18950607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).