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

C30H42N2O2 — CID 101044492

IUPACoctyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate
SMILESCCCCCCCCOC(=O)C(C#N)=C1C=CN(c2ccc(CCCCCCCC)cc2)C=C1
InChIInChI=1S/C30H42N2O2/c1-3-5-7-9-11-13-15-26-16-18-28(19-17-26)32-22-20-27(21-23-32)29(25-31)30(33)34-24-14-12-10-8-6-4-2/h16-23H,3-15,24H2,1-2H3
InChIKeySXJUUGRLMQJDPS-UHFFFAOYSA-N
MW462.68 g/mol
LogP8.16
Rot. Bonds16

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

octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate (PubChem CID 101044492) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate.

Molecular Properties

Compound Nameoctyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate
PubChem CID101044492
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Nameoctyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate
SMILESCCCCCCCCOC(=O)C(C#N)=C1C=CN(c2ccc(CCCCCCCC)cc2)C=C1
InChIInChI=1S/C30H42N2O2/c1-3-5-7-9-11-13-15-26-16-18-28(19-17-26)32-22-20-27(21-23-32)29(25-31)30(33)34-24-14-12-10-8-6-4-2/h16-23H,3-15,24H2,1-2H3
InChIKeySXJUUGRLMQJDPS-UHFFFAOYSA-N
XLogP8.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.16
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

octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate
CID 101044495
octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate
CID 101044500
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
(4-decylphenyl) heptyl carbonate
CID 118690290
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
heptyl 7-phenylheptyl carbonate
CID 67251382
hexadecyl 4-butylbenzoate
CID 530539
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
butyl (4-decylphenyl) carbonate
CID 118690266

Frequently Asked Questions

What is the IUPAC name of octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate?
The IUPAC name of octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate (CID 101044492) is octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate.
What is the SMILES notation for octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate?
The canonical SMILES for octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate is CCCCCCCCOC(=O)C(C#N)=C1C=CN(c2ccc(CCCCCCCC)cc2)C=C1.
What is the InChIKey of octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate?
The InChIKey is SXJUUGRLMQJDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-3-5-7-9-11-13-15-26-16-18-28(19-17-26)32-22-20-27(21-23-32)29(25-31)30(33)34-24-14-12-10-8-6-4-2/h16-23H,3-15,24H2,1-2H3.
What are the key properties of octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate?
octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate has a molecular weight of 462.68 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-cyano-2-[1-(4-octylphenyl)-4-pyridinylidene]acetate is sourced from PubChem (CID 101044492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).