phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate

C18H18N2O3 — CID 89293400

IUPACphenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate
SMILESCC1=CC(=C(C#N)C(=O)Oc2ccccc2)C=C(C)N1CCO
InChIInChI=1S/C18H18N2O3/c1-13-10-15(11-14(2)20(13)8-9-21)17(12-19)18(22)23-16-6-4-3-5-7-16/h3-7,10-11,21H,8-9H2,1-2H3
InChIKeyZONUHSWZHKXVNZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.53
Rot. Bonds4

About phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate

phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate (PubChem CID 89293400) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate.

Molecular Properties

Compound Namephenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate
PubChem CID89293400
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namephenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate
SMILESCC1=CC(=C(C#N)C(=O)Oc2ccccc2)C=C(C)N1CCO
InChIInChI=1S/C18H18N2O3/c1-13-10-15(11-14(2)20(13)8-9-21)17(12-19)18(22)23-16-6-4-3-5-7-16/h3-7,10-11,21H,8-9H2,1-2H3
InChIKeyZONUHSWZHKXVNZ-UHFFFAOYSA-N
XLogP2.53
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
CID 69006397
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methyl 2-(1-butan-2-yl-2,6-dimethyl-4-pyridinylidene)-2-cyanoacetate
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phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70622156
3-phenoxycarbonylbut-3-enoic acid
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acetonitrile;phenyl acetate
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benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate
CID 175173275
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
[4-(hydroxymethyl)phenyl] 2-[5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 76841551
phenyl 2-phenoxyprop-2-enoate
CID 141223374
phenyl acetate;propan-1-ol
CID 70298210
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463

Frequently Asked Questions

What is the IUPAC name of phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate?
The IUPAC name of phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate (CID 89293400) is phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate.
What is the SMILES notation for phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate?
The canonical SMILES for phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate is CC1=CC(=C(C#N)C(=O)Oc2ccccc2)C=C(C)N1CCO.
What is the InChIKey of phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate?
The InChIKey is ZONUHSWZHKXVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13-10-15(11-14(2)20(13)8-9-21)17(12-19)18(22)23-16-6-4-3-5-7-16/h3-7,10-11,21H,8-9H2,1-2H3.
What are the key properties of phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate?
phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate has a molecular weight of 310.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-cyano-2-[1-(2-hydroxyethyl)-2,6-dimethyl-4-pyridinylidene]acetate is sourced from PubChem (CID 89293400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).