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

C32H46N2O2 — CID 101044495

IUPACoctyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate
SMILESCCCCCCCCCCc1ccc(N2C=CC(=C(C#N)C(=O)OCCCCCCCC)C=C2)cc1
InChIInChI=1S/C32H46N2O2/c1-3-5-7-9-11-12-13-15-17-28-18-20-30(21-19-28)34-24-22-29(23-25-34)31(27-33)32(35)36-26-16-14-10-8-6-4-2/h18-25H,3-17,26H2,1-2H3
InChIKeyKBEIVNIXAABEJF-UHFFFAOYSA-N
MW490.73 g/mol
LogP8.94
Rot. Bonds18

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

octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate (PubChem CID 101044495) has the molecular formula C32H46N2O2 and a molecular weight of 490.73 g/mol. Its IUPAC name is octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate.

Molecular Properties

Compound Nameoctyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate
PubChem CID101044495
Molecular FormulaC32H46N2O2
Molecular Weight490.73 g/mol
Exact Mass490.36
IUPAC Nameoctyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate
SMILESCCCCCCCCCCc1ccc(N2C=CC(=C(C#N)C(=O)OCCCCCCCC)C=C2)cc1
InChIInChI=1S/C32H46N2O2/c1-3-5-7-9-11-12-13-15-17-28-18-20-30(21-19-28)34-24-22-29(23-25-34)31(27-33)32(35)36-26-16-14-10-8-6-4-2/h18-25H,3-17,26H2,1-2H3
InChIKeyKBEIVNIXAABEJF-UHFFFAOYSA-N
XLogP8.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 58.94
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-octylphenyl)-4-pyridinylidene]acetate
CID 101044492
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-decylphenyl)-4-pyridinylidene]acetate?
The IUPAC name of octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate (CID 101044495) is octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate.
What is the SMILES notation for octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate?
The canonical SMILES for octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate is CCCCCCCCCCc1ccc(N2C=CC(=C(C#N)C(=O)OCCCCCCCC)C=C2)cc1.
What is the InChIKey of octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate?
The InChIKey is KBEIVNIXAABEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2/c1-3-5-7-9-11-12-13-15-17-28-18-20-30(21-19-28)34-24-22-29(23-25-34)31(27-33)32(35)36-26-16-14-10-8-6-4-2/h18-25H,3-17,26H2,1-2H3.
What are the key properties of octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate?
octyl 2-cyano-2-[1-(4-decylphenyl)-4-pyridinylidene]acetate has a molecular weight of 490.73 g/mol, XLogP of 8.94, 18 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-decylphenyl)-4-pyridinylidene]acetate is sourced from PubChem (CID 101044495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).