octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate

C30H42N2O3 — CID 101044500

IUPACoctyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate
SMILESCCCCCCCCOC(=O)C(C#N)=C1C=CN(c2ccc(OCCCCCCCC)cc2)C=C1
InChIInChI=1S/C30H42N2O3/c1-3-5-7-9-11-13-23-34-28-17-15-27(16-18-28)32-21-19-26(20-22-32)29(25-31)30(33)35-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyXUTGOFNPAXJQKP-UHFFFAOYSA-N
MW478.68 g/mol
LogP8.00
Rot. Bonds17

About octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate

octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate (PubChem CID 101044500) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate.

Molecular Properties

Compound Nameoctyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate
PubChem CID101044500
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Nameoctyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate
SMILESCCCCCCCCOC(=O)C(C#N)=C1C=CN(c2ccc(OCCCCCCCC)cc2)C=C1
InChIInChI=1S/C30H42N2O3/c1-3-5-7-9-11-13-23-34-28-17-15-27(16-18-28)32-21-19-26(20-22-32)29(25-31)30(33)35-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyXUTGOFNPAXJQKP-UHFFFAOYSA-N
XLogP8.00
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.00
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

octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate
CID 101044495
octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate
CID 101044492
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
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CID 91742043
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
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CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
4-decoxybenzonitrile
CID 19021371
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257

Frequently Asked Questions

What is the IUPAC name of octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate?
The IUPAC name of octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate (CID 101044500) is octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate.
What is the SMILES notation for octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate?
The canonical SMILES for octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate is CCCCCCCCOC(=O)C(C#N)=C1C=CN(c2ccc(OCCCCCCCC)cc2)C=C1.
What is the InChIKey of octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate?
The InChIKey is XUTGOFNPAXJQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-3-5-7-9-11-13-23-34-28-17-15-27(16-18-28)32-21-19-26(20-22-32)29(25-31)30(33)35-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3.
What are the key properties of octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate?
octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate has a molecular weight of 478.68 g/mol, XLogP of 8.00, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate is sourced from PubChem (CID 101044500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).