ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate

C21H22N2O3 — CID 20838862

IUPACethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N(C)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H22N2O3/c1-4-25-20-12-10-19(11-13-20)23(3)18-8-6-16(7-9-18)14-17(15-22)21(24)26-5-2/h6-14H,4-5H2,1-3H3/b17-14-
InChIKeyPGMSFYPRNSBTIQ-VKAVYKQESA-N
MW350.42 g/mol
LogP4.32
Rot. Bonds7

About ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate (PubChem CID 20838862) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate
PubChem CID20838862
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(N(C)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H22N2O3/c1-4-25-20-12-10-19(11-13-20)23(3)18-8-6-16(7-9-18)14-17(15-22)21(24)26-5-2/h6-14H,4-5H2,1-3H3/b17-14-
InChIKeyPGMSFYPRNSBTIQ-VKAVYKQESA-N
XLogP4.32
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate (CID 20838862) is ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(N(C)c2ccc(OCC)cc2)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate?
The InChIKey is PGMSFYPRNSBTIQ-VKAVYKQESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-25-20-12-10-19(11-13-20)23(3)18-8-6-16(7-9-18)14-17(15-22)21(24)26-5-2/h6-14H,4-5H2,1-3H3/b17-14-.
What are the key properties of ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate has a molecular weight of 350.42 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate is sourced from PubChem (CID 20838862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).