ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate

C21H20N2O5 — CID 1105537

IUPACethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C21H20N2O5/c1-3-27-21(25)16(13-22)11-15-9-10-18(19(12-15)26-2)28-14-20(24)23-17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3,(H,23,24)/b16-11+
InChIKeyAURYUHWOUYTUNF-LFIBNONCSA-N
MW380.40 g/mol
LogP3.18
Rot. Bonds8

About ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate (PubChem CID 1105537) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate
PubChem CID1105537
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C21H20N2O5/c1-3-27-21(25)16(13-22)11-15-9-10-18(19(12-15)26-2)28-14-20(24)23-17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3,(H,23,24)/b16-11+
InChIKeyAURYUHWOUYTUNF-LFIBNONCSA-N
XLogP3.18
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate (CID 1105537) is ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate?
The InChIKey is AURYUHWOUYTUNF-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-27-21(25)16(13-22)11-15-9-10-18(19(12-15)26-2)28-14-20(24)23-17-7-5-4-6-8-17/h4-12H,3,14H2,1-2H3,(H,23,24)/b16-11+.
What are the key properties of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 1105537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).