ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate

C27H25N3O4 — CID 42729907

IUPACethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccccc1)c1c(-c2ccc(OC)cc2)nc2ccccn12
InChIInChI=1S/C27H25N3O4/c1-3-34-25(32)19-30(24(31)17-12-20-9-5-4-6-10-20)27-26(21-13-15-22(33-2)16-14-21)28-23-11-7-8-18-29(23)27/h4-18H,3,19H2,1-2H3/b17-12+
InChIKeyWPFCZTUFQNBILL-SFQUDFHCSA-N
MW455.51 g/mol
LogP4.62
Rot. Bonds8

About ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate

ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 42729907) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID42729907
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccccc1)c1c(-c2ccc(OC)cc2)nc2ccccn12
InChIInChI=1S/C27H25N3O4/c1-3-34-25(32)19-30(24(31)17-12-20-9-5-4-6-10-20)27-26(21-13-15-22(33-2)16-14-21)28-23-11-7-8-18-29(23)27/h4-18H,3,19H2,1-2H3/b17-12+
InChIKeyWPFCZTUFQNBILL-SFQUDFHCSA-N
XLogP4.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 42729907) is ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate is CCOC(=O)CN(C(=O)/C=C/c1ccccc1)c1c(-c2ccc(OC)cc2)nc2ccccn12.
What is the InChIKey of ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is WPFCZTUFQNBILL-SFQUDFHCSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-3-34-25(32)19-30(24(31)17-12-20-9-5-4-6-10-20)27-26(21-13-15-22(33-2)16-14-21)28-23-11-7-8-18-29(23)27/h4-18H,3,19H2,1-2H3/b17-12+.
What are the key properties of ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate?
ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 455.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 42729907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).