ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate

C24H25NO7 — CID 3610975

IUPACethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OC(=O)CCCOc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C24H25NO7/c1-4-30-24(27)18(16-25)14-17-7-12-21(22(15-17)29-3)32-23(26)6-5-13-31-20-10-8-19(28-2)9-11-20/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyIIRIXZKYHUDLFG-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.94
Rot. Bonds11

About ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate

ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate (PubChem CID 3610975) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
PubChem CID3610975
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Nameethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(OC(=O)CCCOc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C24H25NO7/c1-4-30-24(27)18(16-25)14-17-7-12-21(22(15-17)29-3)32-23(26)6-5-13-31-20-10-8-19(28-2)9-11-20/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyIIRIXZKYHUDLFG-UHFFFAOYSA-N
XLogP3.94
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[3-ethoxy-4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoyloxy]phenyl]prop-2-enoate
CID 19237109
ethyl (E)-3-[4-[4-(2-bromo-4-propan-2-ylphenoxy)butanoyloxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19206404
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19172348
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (E)-3-[4-[2-(4-chloro-3-methylphenoxy)acetyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19166374
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 19237117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate (CID 3610975) is ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(OC(=O)CCCOc2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate?
The InChIKey is IIRIXZKYHUDLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-4-30-24(27)18(16-25)14-17-7-12-21(22(15-17)29-3)32-23(26)6-5-13-31-20-10-8-19(28-2)9-11-20/h7-12,14-15H,4-6,13H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate?
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate has a molecular weight of 439.46 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 3610975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).