ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate

C27H26N2O6 — CID 101074217

IUPACethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1OCCCOc1ccccc1/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C27H26N2O6/c1-3-32-26(30)22(18-28)16-20-10-5-7-12-24(20)34-14-9-15-35-25-13-8-6-11-21(25)17-23(19-29)27(31)33-4-2/h5-8,10-13,16-17H,3-4,9,14-15H2,1-2H3/b22-16+,23-17+
InChIKeyIINKUVUYLNATTQ-LKNRODPVSA-N
MW474.51 g/mol
LogP4.47
Rot. Bonds12

About ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate (PubChem CID 101074217) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
PubChem CID101074217
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Nameethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1OCCCOc1ccccc1/C=C(\C#N)C(=O)OCC
InChIInChI=1S/C27H26N2O6/c1-3-32-26(30)22(18-28)16-20-10-5-7-12-24(20)34-14-9-15-35-25-13-8-6-11-21(25)17-23(19-29)27(31)33-4-2/h5-8,10-13,16-17H,3-4,9,14-15H2,1-2H3/b22-16+,23-17+
InChIKeyIINKUVUYLNATTQ-LKNRODPVSA-N
XLogP4.47
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.47
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'}

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Related Compounds

ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
ethyl (E)-2-cyano-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoate
CID 166403515
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686
[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 6524660
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate (CID 101074217) is ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccccc1OCCCOc1ccccc1/C=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate?
The InChIKey is IINKUVUYLNATTQ-LKNRODPVSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-3-32-26(30)22(18-28)16-20-10-5-7-12-24(20)34-14-9-15-35-25-13-8-6-11-21(25)17-23(19-29)27(31)33-4-2/h5-8,10-13,16-17H,3-4,9,14-15H2,1-2H3/b22-16+,23-17+.
What are the key properties of ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate has a molecular weight of 474.51 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 101074217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).