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

C23H23N3O4 — CID 54404306

IUPACbenzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCCOc1cccn2c(C=C(C#N)C(=O)OCc3ccccc3)c(OC(C)C)nc12
InChIInChI=1S/C23H23N3O4/c1-4-28-20-11-8-12-26-19(22(25-21(20)26)30-16(2)3)13-18(14-24)23(27)29-15-17-9-6-5-7-10-17/h5-13,16H,4,15H2,1-3H3
InChIKeyVPOSCEFZGVWGKU-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.17
Rot. Bonds8

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

benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 54404306) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID54404306
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namebenzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCCOc1cccn2c(C=C(C#N)C(=O)OCc3ccccc3)c(OC(C)C)nc12
InChIInChI=1S/C23H23N3O4/c1-4-28-20-11-8-12-26-19(22(25-21(20)26)30-16(2)3)13-18(14-24)23(27)29-15-17-9-6-5-7-10-17/h5-13,16H,4,15H2,1-3H3
InChIKeyVPOSCEFZGVWGKU-UHFFFAOYSA-N
XLogP4.17
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (Z)-2-cyano-3-(2-hexoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67795992
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-(6-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67794850
2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 139928818
(E)-3-(2-butoxy-8-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)-2-cyanoprop-2-enoic acid
CID 67797354
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-ethenoxy-8-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67796632
6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid
CID 139928782
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 54404306) is benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is CCOc1cccn2c(C=C(C#N)C(=O)OCc3ccccc3)c(OC(C)C)nc12.
What is the InChIKey of benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is VPOSCEFZGVWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-28-20-11-8-12-26-19(22(25-21(20)26)30-16(2)3)13-18(14-24)23(27)29-15-17-9-6-5-7-10-17/h5-13,16H,4,15H2,1-3H3.
What are the key properties of benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 405.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-3-(8-ethoxy-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 54404306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).