ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate

C32H51NO4 — CID 170874357

IUPACethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)OCC)cc1OCCCCCCCCCC
InChIInChI=1S/C32H51NO4/c1-4-7-9-11-13-15-17-19-23-36-30-22-21-28(25-29(27-33)32(34)35-6-3)26-31(30)37-24-20-18-16-14-12-10-8-5-2/h21-22,25-26H,4-20,23-24H2,1-3H3/b29-25+
InChIKeyHTLGHBLGUOKONO-XLVZBRSZSA-N
MW513.76 g/mol
LogP9.20
Rot. Bonds23

About ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate (PubChem CID 170874357) has the molecular formula C32H51NO4 and a molecular weight of 513.76 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
PubChem CID170874357
Molecular FormulaC32H51NO4
Molecular Weight513.76 g/mol
Exact Mass513.38
IUPAC Nameethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)OCC)cc1OCCCCCCCCCC
InChIInChI=1S/C32H51NO4/c1-4-7-9-11-13-15-17-19-23-36-30-22-21-28(25-29(27-33)32(34)35-6-3)26-31(30)37-24-20-18-16-14-12-10-8-5-2/h21-22,25-26H,4-20,23-24H2,1-3H3/b29-25+
InChIKeyHTLGHBLGUOKONO-XLVZBRSZSA-N
XLogP9.20
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
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
2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830877
2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830816
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate (CID 170874357) is ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate is CCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)OCC)cc1OCCCCCCCCCC.
What is the InChIKey of ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate?
The InChIKey is HTLGHBLGUOKONO-XLVZBRSZSA-N. The full InChI is InChI=1S/C32H51NO4/c1-4-7-9-11-13-15-17-19-23-36-30-22-21-28(25-29(27-33)32(34)35-6-3)26-31(30)37-24-20-18-16-14-12-10-8-5-2/h21-22,25-26H,4-20,23-24H2,1-3H3/b29-25+.
What are the key properties of ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate has a molecular weight of 513.76 g/mol, XLogP of 9.20, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 170874357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).