benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C22H21N3O3 — CID 67794850

IUPACbenzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCc1ccc2nc(OC(C)C)c(/C=C(/C#N)C(=O)OCc3ccccc3)n2c1
InChIInChI=1S/C22H21N3O3/c1-15(2)28-21-19(25-13-16(3)9-10-20(25)24-21)11-18(12-23)22(26)27-14-17-7-5-4-6-8-17/h4-11,13,15H,14H2,1-3H3/b18-11-
InChIKeyKWMWZWWAUATLKX-WQRHYEAKSA-N
MW375.43 g/mol
LogP4.08
Rot. Bonds6

About benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 67794850) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID67794850
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namebenzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCc1ccc2nc(OC(C)C)c(/C=C(/C#N)C(=O)OCc3ccccc3)n2c1
InChIInChI=1S/C22H21N3O3/c1-15(2)28-21-19(25-13-16(3)9-10-20(25)24-21)11-18(12-23)22(26)27-14-17-7-5-4-6-8-17/h4-11,13,15H,14H2,1-3H3/b18-11-
InChIKeyKWMWZWWAUATLKX-WQRHYEAKSA-N
XLogP4.08
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 54371040
benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 54404306
2-cyano-3-(2-methoxy-6-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 54222554
(E)-2-cyano-3-(2-methoxy-6-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 67796531
benzyl (Z)-2-cyano-3-[8-methyl-2-(2-methylpropoxy)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 67794746
benzyl (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67795992
2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 54476815
ethyl 2-cyano-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3406496
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
CID 6532384
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 67794850) is benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is Cc1ccc2nc(OC(C)C)c(/C=C(/C#N)C(=O)OCc3ccccc3)n2c1.
What is the InChIKey of benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is KWMWZWWAUATLKX-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(2)28-21-19(25-13-16(3)9-10-20(25)24-21)11-18(12-23)22(26)27-14-17-7-5-4-6-8-17/h4-11,13,15H,14H2,1-3H3/b18-11-.
What are the key properties of benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 375.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-cyano-3-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 67794850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).