4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid

C28H33N3O4Si — CID 59822141

IUPAC4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(C(=O)O)cc2)nc2c(-c3cccc(CCCO)c3)ccnc21
InChIInChI=1S/C28H33N3O4Si/c1-36(2,3)17-16-35-19-31-26(21-9-11-22(12-10-21)28(33)34)30-25-24(13-14-29-27(25)31)23-8-4-6-20(18-23)7-5-15-32/h4,6,8-14,18,32H,5,7,15-17,19H2,1-3H3,(H,33,34)
InChIKeyHZZDDVDYASKIHO-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.70
Rot. Bonds11

About 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid

4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid (PubChem CID 59822141) has the molecular formula C28H33N3O4Si and a molecular weight of 503.68 g/mol. Its IUPAC name is 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
PubChem CID59822141
Molecular FormulaC28H33N3O4Si
Molecular Weight503.68 g/mol
Exact Mass503.22
IUPAC Name4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
SMILESC[Si](C)(C)CCOCn1c(-c2ccc(C(=O)O)cc2)nc2c(-c3cccc(CCCO)c3)ccnc21
InChIInChI=1S/C28H33N3O4Si/c1-36(2,3)17-16-35-19-31-26(21-9-11-22(12-10-21)28(33)34)30-25-24(13-14-29-27(25)31)23-8-4-6-20(18-23)7-5-15-32/h4,6,8-14,18,32H,5,7,15-17,19H2,1-3H3,(H,33,34)
InChIKeyHZZDDVDYASKIHO-UHFFFAOYSA-N
XLogP5.70
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid (CID 59822141) is 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid is C[Si](C)(C)CCOCn1c(-c2ccc(C(=O)O)cc2)nc2c(-c3cccc(CCCO)c3)ccnc21.
What is the InChIKey of 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The InChIKey is HZZDDVDYASKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4Si/c1-36(2,3)17-16-35-19-31-26(21-9-11-22(12-10-21)28(33)34)30-25-24(13-14-29-27(25)31)23-8-4-6-20(18-23)7-5-15-32/h4,6,8-14,18,32H,5,7,15-17,19H2,1-3H3,(H,33,34).
What are the key properties of 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid has a molecular weight of 503.68 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(3-hydroxypropyl)phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 59822141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).