methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate

C27H28ClN3O3 — CID 67793659

IUPACmethyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)OC)c2C)c(Cl)c1
InChIInChI=1S/C27H28ClN3O3/c1-6-24-30-25-16(2)12-17(3)29-26(25)31(24)14-19-10-11-23(22(28)13-19)34-15-20-8-7-9-21(18(20)4)27(32)33-5/h7-13H,6,14-15H2,1-5H3
InChIKeyAWJJDGPMXBDQJR-UHFFFAOYSA-N
MW477.99 g/mol
LogP5.99
Rot. Bonds7

About methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate

methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate (PubChem CID 67793659) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate
PubChem CID67793659
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Namemethyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)OC)c2C)c(Cl)c1
InChIInChI=1S/C27H28ClN3O3/c1-6-24-30-25-16(2)12-17(3)29-26(25)31(24)14-19-10-11-23(22(28)13-19)34-15-20-8-7-9-21(18(20)4)27(32)33-5/h7-13H,6,14-15H2,1-5H3
InChIKeyAWJJDGPMXBDQJR-UHFFFAOYSA-N
XLogP5.99
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate (CID 67793659) is methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OCc2cccc(C(=O)OC)c2C)c(Cl)c1.
What is the InChIKey of methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate?
The InChIKey is AWJJDGPMXBDQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-6-24-30-25-16(2)12-17(3)29-26(25)31(24)14-19-10-11-23(22(28)13-19)34-15-20-8-7-9-21(18(20)4)27(32)33-5/h7-13H,6,14-15H2,1-5H3.
What are the key properties of methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate?
methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate has a molecular weight of 477.99 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-methylbenzoate is sourced from PubChem (CID 67793659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).