octyl 3-(4-cyanophenyl)prop-2-enoate

C18H23NO2 — CID 174991868

IUPACoctyl 3-(4-cyanophenyl)prop-2-enoate
SMILESCCCCCCCCOC(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-4-5-6-7-14-21-18(20)13-12-16-8-10-17(15-19)11-9-16/h8-13H,2-7,14H2,1H3
InChIKeyVHFFMEGIWVTKTL-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.48
Rot. Bonds9

About octyl 3-(4-cyanophenyl)prop-2-enoate

octyl 3-(4-cyanophenyl)prop-2-enoate (PubChem CID 174991868) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is octyl 3-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl 3-(4-cyanophenyl)prop-2-enoate
PubChem CID174991868
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameoctyl 3-(4-cyanophenyl)prop-2-enoate
SMILESCCCCCCCCOC(=O)C=Cc1ccc(C#N)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-4-5-6-7-14-21-18(20)13-12-16-8-10-17(15-19)11-9-16/h8-13H,2-7,14H2,1H3
InChIKeyVHFFMEGIWVTKTL-UHFFFAOYSA-N
XLogP4.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938

Frequently Asked Questions

What is the IUPAC name of octyl 3-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of octyl 3-(4-cyanophenyl)prop-2-enoate (CID 174991868) is octyl 3-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for octyl 3-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for octyl 3-(4-cyanophenyl)prop-2-enoate is CCCCCCCCOC(=O)C=Cc1ccc(C#N)cc1.
What is the InChIKey of octyl 3-(4-cyanophenyl)prop-2-enoate?
The InChIKey is VHFFMEGIWVTKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-14-21-18(20)13-12-16-8-10-17(15-19)11-9-16/h8-13H,2-7,14H2,1H3.
What are the key properties of octyl 3-(4-cyanophenyl)prop-2-enoate?
octyl 3-(4-cyanophenyl)prop-2-enoate has a molecular weight of 285.39 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 174991868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).