octadecyl 2-(4-cyanophenyl)prop-2-enoate

C28H43NO2 — CID 137370257

IUPACoctadecyl 2-(4-cyanophenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCCCCCCCC)c1ccc(C#N)cc1
InChIInChI=1S/C28H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-28(30)25(2)27-21-19-26(24-29)20-22-27/h19-22H,2-18,23H2,1H3
InChIKeyUKOSLCXEKKTXNK-UHFFFAOYSA-N
MW425.66 g/mol
LogP8.38
Rot. Bonds19

About octadecyl 2-(4-cyanophenyl)prop-2-enoate

octadecyl 2-(4-cyanophenyl)prop-2-enoate (PubChem CID 137370257) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is octadecyl 2-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl 2-(4-cyanophenyl)prop-2-enoate
PubChem CID137370257
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Nameoctadecyl 2-(4-cyanophenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCCCCCCCCCCC)c1ccc(C#N)cc1
InChIInChI=1S/C28H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-28(30)25(2)27-21-19-26(24-29)20-22-27/h19-22H,2-18,23H2,1H3
InChIKeyUKOSLCXEKKTXNK-UHFFFAOYSA-N
XLogP8.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 58.38
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

10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
CID 18767125
pentyl 4-cyanobenzoate
CID 531615
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-cyanophenyl) 2-[4-[10-[1,1-bis[10-[4-[3-(4-cyanophenoxy)-3-oxoprop-1-en-2-yl]phenoxy]decoxy]propoxy]decoxy]phenyl]prop-2-enoate
CID 18767073
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
4-cyano-N-decylbenzamide
CID 14179073
6-O-(4-cyanophenyl) 1-O-heptyl hexanedioate
CID 91713589

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of octadecyl 2-(4-cyanophenyl)prop-2-enoate (CID 137370257) is octadecyl 2-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for octadecyl 2-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for octadecyl 2-(4-cyanophenyl)prop-2-enoate is C=C(C(=O)OCCCCCCCCCCCCCCCCCC)c1ccc(C#N)cc1.
What is the InChIKey of octadecyl 2-(4-cyanophenyl)prop-2-enoate?
The InChIKey is UKOSLCXEKKTXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-28(30)25(2)27-21-19-26(24-29)20-22-27/h19-22H,2-18,23H2,1H3.
What are the key properties of octadecyl 2-(4-cyanophenyl)prop-2-enoate?
octadecyl 2-(4-cyanophenyl)prop-2-enoate has a molecular weight of 425.66 g/mol, XLogP of 8.38, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 137370257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).