1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate

C23H22N2O8 — CID 67796872

IUPAC1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)Oc1ccc(C=C(C#N)C(=O)OC(C)c2ccccn2)cc1OC(=O)OCC
InChIInChI=1S/C23H22N2O8/c1-4-29-22(27)32-19-10-9-16(13-20(19)33-23(28)30-5-2)12-17(14-24)21(26)31-15(3)18-8-6-7-11-25-18/h6-13,15H,4-5H2,1-3H3
InChIKeyAANJXLCZTJNTDN-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.36
Rot. Bonds8

About 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate

1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate (PubChem CID 67796872) has the molecular formula C23H22N2O8 and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
PubChem CID67796872
Molecular FormulaC23H22N2O8
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)Oc1ccc(C=C(C#N)C(=O)OC(C)c2ccccn2)cc1OC(=O)OCC
InChIInChI=1S/C23H22N2O8/c1-4-29-22(27)32-19-10-9-16(13-20(19)33-23(28)30-5-2)12-17(14-24)21(26)31-15(3)18-8-6-7-11-25-18/h6-13,15H,4-5H2,1-3H3
InChIKeyAANJXLCZTJNTDN-UHFFFAOYSA-N
XLogP4.36
TPSA134.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 54122616
2-thiophen-2-ylethyl 3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 54317413
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate (CID 67796872) is 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate is CCOC(=O)Oc1ccc(C=C(C#N)C(=O)OC(C)c2ccccn2)cc1OC(=O)OCC.
What is the InChIKey of 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is AANJXLCZTJNTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O8/c1-4-29-22(27)32-19-10-9-16(13-20(19)33-23(28)30-5-2)12-17(14-24)21(26)31-15(3)18-8-6-7-11-25-18/h6-13,15H,4-5H2,1-3H3.
What are the key properties of 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 454.44 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 67796872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).