benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C22H21N3O3 — CID 54371040

IUPACbenzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCc1cccn2c(C=C(C#N)C(=O)OCc3ccccc3)c(OC(C)C)nc12
InChIInChI=1S/C22H21N3O3/c1-15(2)28-21-19(25-11-7-8-16(3)20(25)24-21)12-18(13-23)22(26)27-14-17-9-5-4-6-10-17/h4-12,15H,14H2,1-3H3
InChIKeyUTFIYNYNRMNYHJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.08
Rot. Bonds6

About benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 54371040) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID54371040
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Namebenzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCc1cccn2c(C=C(C#N)C(=O)OCc3ccccc3)c(OC(C)C)nc12
InChIInChI=1S/C22H21N3O3/c1-15(2)28-21-19(25-11-7-8-16(3)20(25)24-21)12-18(13-23)22(26)27-14-17-9-5-4-6-10-17/h4-12,15H,14H2,1-3H3
InChIKeyUTFIYNYNRMNYHJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 54371040) is benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is Cc1cccn2c(C=C(C#N)C(=O)OCc3ccccc3)c(OC(C)C)nc12.
What is the InChIKey of benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is UTFIYNYNRMNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(2)28-21-19(25-11-7-8-16(3)20(25)24-21)12-18(13-23)22(26)27-14-17-9-5-4-6-10-17/h4-12,15H,14H2,1-3H3.
What are the key properties of benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
benzyl 2-cyano-3-(8-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 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 54371040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).