ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate

C27H29ClN4O4 — CID 19752333

IUPACethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc(-c2nc3ccccn3c2C(=O)OCC)cc1
InChIInChI=1S/C27H29ClN4O4/c1-4-7-10-21-30-25(28)24(27(34)36-6-3)32(21)17-18-12-14-19(15-13-18)22-23(26(33)35-5-2)31-16-9-8-11-20(31)29-22/h8-9,11-16H,4-7,10,17H2,1-3H3
InChIKeyBZGCZLZBZSXGKN-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.60
Rot. Bonds10

About ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate

ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 19752333) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID19752333
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Nameethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc(-c2nc3ccccn3c2C(=O)OCC)cc1
InChIInChI=1S/C27H29ClN4O4/c1-4-7-10-21-30-25(28)24(27(34)36-6-3)32(21)17-18-12-14-19(15-13-18)22-23(26(33)35-5-2)31-16-9-8-11-20(31)29-22/h8-9,11-16H,4-7,10,17H2,1-3H3
InChIKeyBZGCZLZBZSXGKN-UHFFFAOYSA-N
XLogP5.60
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate (CID 19752333) is ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate is CCCCc1nc(Cl)c(C(=O)OCC)n1Cc1ccc(-c2nc3ccccn3c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is BZGCZLZBZSXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-4-7-10-21-30-25(28)24(27(34)36-6-3)32(21)17-18-12-14-19(15-13-18)22-23(26(33)35-5-2)31-16-9-8-11-20(31)29-22/h8-9,11-16H,4-7,10,17H2,1-3H3.
What are the key properties of ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 19752333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).