ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate

C22H31NO3 — CID 170874354

IUPACethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)OCC)cc1
InChIInChI=1S/C22H31NO3/c1-3-5-6-7-8-9-10-11-16-26-21-14-12-19(13-15-21)17-20(18-23)22(24)25-4-2/h12-15,17H,3-11,16H2,1-2H3/b20-17+
InChIKeyYKZQSRWHGUPJGE-LVZFUZTISA-N
MW357.49 g/mol
LogP5.68
Rot. Bonds13

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

ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate (PubChem CID 170874354) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
PubChem CID170874354
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Nameethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)OCC)cc1
InChIInChI=1S/C22H31NO3/c1-3-5-6-7-8-9-10-11-16-26-21-14-12-19(13-15-21)17-20(18-23)22(24)25-4-2/h12-15,17H,3-11,16H2,1-2H3/b20-17+
InChIKeyYKZQSRWHGUPJGE-LVZFUZTISA-N
XLogP5.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate (CID 170874354) is ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate is CCCCCCCCCCOc1ccc(/C=C(\C#N)C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate?
The InChIKey is YKZQSRWHGUPJGE-LVZFUZTISA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-5-6-7-8-9-10-11-16-26-21-14-12-19(13-15-21)17-20(18-23)22(24)25-4-2/h12-15,17H,3-11,16H2,1-2H3/b20-17+.
What are the key properties of ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate has a molecular weight of 357.49 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate is sourced from PubChem (CID 170874354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).