methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate

C27H28ClN3O4 — CID 67793482

IUPACmethyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OCc2ccccc2C(=O)OC)c(OC)c1
InChIInChI=1S/C27H28ClN3O4/c1-6-23-30-24-16(2)11-17(3)29-26(24)31(23)14-18-12-21(28)25(22(13-18)33-4)35-15-19-9-7-8-10-20(19)27(32)34-5/h7-13H,6,14-15H2,1-5H3
InChIKeyLHHZXCMTAXSQHR-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.69
Rot. Bonds8

About methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate

methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate (PubChem CID 67793482) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate
PubChem CID67793482
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Namemethyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OCc2ccccc2C(=O)OC)c(OC)c1
InChIInChI=1S/C27H28ClN3O4/c1-6-23-30-24-16(2)11-17(3)29-26(24)31(23)14-18-12-21(28)25(22(13-18)33-4)35-15-19-9-7-8-10-20(19)27(32)34-5/h7-13H,6,14-15H2,1-5H3
InChIKeyLHHZXCMTAXSQHR-UHFFFAOYSA-N
XLogP5.69
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate (CID 67793482) is methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate is CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(OCc2ccccc2C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate?
The InChIKey is LHHZXCMTAXSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-6-23-30-24-16(2)11-17(3)29-26(24)31(23)14-18-12-21(28)25(22(13-18)33-4)35-15-19-9-7-8-10-20(19)27(32)34-5/h7-13H,6,14-15H2,1-5H3.
What are the key properties of methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate?
methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate has a molecular weight of 493.99 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-6-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 67793482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).