2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate

C24H23NO9 — CID 54122616

IUPAC2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)Oc1ccc(C=C(C#N)C(=O)OCCOc2ccccc2)cc1OC(=O)OCC
InChIInChI=1S/C24H23NO9/c1-3-29-23(27)33-20-11-10-17(15-21(20)34-24(28)30-4-2)14-18(16-25)22(26)32-13-12-31-19-8-6-5-7-9-19/h5-11,14-15H,3-4,12-13H2,1-2H3
InChIKeyNOUITMNJBLQIKU-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.29
Rot. Bonds10

About 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate

2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate (PubChem CID 54122616) has the molecular formula C24H23NO9 and a molecular weight of 469.45 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
PubChem CID54122616
Molecular FormulaC24H23NO9
Molecular Weight469.45 g/mol
Exact Mass469.14
IUPAC Name2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)Oc1ccc(C=C(C#N)C(=O)OCCOc2ccccc2)cc1OC(=O)OCC
InChIInChI=1S/C24H23NO9/c1-3-29-23(27)33-20-11-10-17(15-21(20)34-24(28)30-4-2)14-18(16-25)22(26)32-13-12-31-19-8-6-5-7-9-19/h5-11,14-15H,3-4,12-13H2,1-2H3
InChIKeyNOUITMNJBLQIKU-UHFFFAOYSA-N
XLogP4.29
TPSA130.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

1-pyridin-2-ylethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate
CID 67796872
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
ethyl (E)-2-cyano-3-[3-ethoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]prop-2-enoate
CID 1193401
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
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] 2-ethoxybenzoate
CID 19176436
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate (CID 54122616) is 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate is CCOC(=O)Oc1ccc(C=C(C#N)C(=O)OCCOc2ccccc2)cc1OC(=O)OCC.
What is the InChIKey of 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is NOUITMNJBLQIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO9/c1-3-29-23(27)33-20-11-10-17(15-21(20)34-24(28)30-4-2)14-18(16-25)22(26)32-13-12-31-19-8-6-5-7-9-19/h5-11,14-15H,3-4,12-13H2,1-2H3.
What are the key properties of 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate?
2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 469.45 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 54122616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).