2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate

C20H20N2O5 — CID 164760874

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(C#N)=C/C=C1\Oc2ccc(C)cc2N1C
InChIInChI=1S/C20H20N2O5/c1-13(2)19(23)25-9-10-26-20(24)15(12-21)6-8-18-22(4)16-11-14(3)5-7-17(16)27-18/h5-8,11H,1,9-10H2,2-4H3/b15-6+,18-8-
InChIKeyUHTYNAYLVKVPIM-MOTMNIPUSA-N
MW368.39 g/mol
LogP2.78
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate

2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate (PubChem CID 164760874) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
PubChem CID164760874
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(C#N)=C/C=C1\Oc2ccc(C)cc2N1C
InChIInChI=1S/C20H20N2O5/c1-13(2)19(23)25-9-10-26-20(24)15(12-21)6-8-18-22(4)16-11-14(3)5-7-17(16)27-18/h5-8,11H,1,9-10H2,2-4H3/b15-6+,18-8-
InChIKeyUHTYNAYLVKVPIM-MOTMNIPUSA-N
XLogP2.78
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760842
1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate
CID 164760904
2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate
CID 164760892
2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760910
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760887
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
CID 72607052
(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
CID 91469884
2-methoxyethyl (E,4E)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 7480683
(Z,4Z)-4-[(E,4Z)-4-(3-butyl-5-methyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-2-methyl-3-(4-methylphenyl)pent-2-enedinitrile
CID 59042749
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
CID 76619861
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate (CID 164760874) is 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate is C=C(C)C(=O)OCCOC(=O)/C(C#N)=C/C=C1\Oc2ccc(C)cc2N1C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The InChIKey is UHTYNAYLVKVPIM-MOTMNIPUSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(2)19(23)25-9-10-26-20(24)15(12-21)6-8-18-22(4)16-11-14(3)5-7-17(16)27-18/h5-8,11H,1,9-10H2,2-4H3/b15-6+,18-8-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate has a molecular weight of 368.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate is sourced from PubChem (CID 164760874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).