ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate

C28H28BrN3O2 — CID 19425826

IUPACethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(Br)=C(/c1ccccc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C28H28BrN3O2/c1-5-23-31-26-18(3)16-19(4)30-27(26)32(23)17-20-12-14-22(15-13-20)24(21-10-8-7-9-11-21)25(29)28(33)34-6-2/h7-16H,5-6,17H2,1-4H3/b25-24+
InChIKeyVKSVNYPVZBGTPS-OCOZRVBESA-N
MW518.46 g/mol
LogP6.38
Rot. Bonds7

About ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate

ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate (PubChem CID 19425826) has the molecular formula C28H28BrN3O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate
PubChem CID19425826
Molecular FormulaC28H28BrN3O2
Molecular Weight518.46 g/mol
Exact Mass517.14
IUPAC Nameethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(Br)=C(/c1ccccc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C28H28BrN3O2/c1-5-23-31-26-18(3)16-19(4)30-27(26)32(23)17-20-12-14-22(15-13-20)24(21-10-8-7-9-11-21)25(29)28(33)34-6-2/h7-16H,5-6,17H2,1-4H3/b25-24+
InChIKeyVKSVNYPVZBGTPS-OCOZRVBESA-N
XLogP6.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(2-chlorophenyl)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]methylidene]propanedioate
CID 10721284
diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate
CID 10649419
N-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]hydroxylamine
CID 86615033
2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10624963
2-ethyl-5,7-dimethyl-3-[[4-[(Z)-1-phenyl-2-(2H-tetrazol-5-yl)ethenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 10550859
diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
CID 10647248
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate
CID 10599334
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-phenylaniline
CID 23156166
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate
CID 10504594
methyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-fluoroprop-2-enoate
CID 69005640
4-[[2-chloro-4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-3-methylbenzoic acid
CID 67792967
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-N-methylsulfonyl-3-phenylpropanamide
CID 10505227

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate (CID 19425826) is ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate is CCOC(=O)/C(Br)=C(/c1ccccc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1.
What is the InChIKey of ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate?
The InChIKey is VKSVNYPVZBGTPS-OCOZRVBESA-N. The full InChI is InChI=1S/C28H28BrN3O2/c1-5-23-31-26-18(3)16-19(4)30-27(26)32(23)17-20-12-14-22(15-13-20)24(21-10-8-7-9-11-21)25(29)28(33)34-6-2/h7-16H,5-6,17H2,1-4H3/b25-24+.
What are the key properties of ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate?
ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate has a molecular weight of 518.46 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 19425826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).