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

C16H16N2O3 — CID 164760842

IUPACethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C=C1\Oc2ccc(C)cc2N1C
InChIInChI=1S/C16H16N2O3/c1-4-20-16(19)12(10-17)6-8-15-18(3)13-9-11(2)5-7-14(13)21-15/h5-9H,4H2,1-3H3/b12-6+,15-8-
InChIKeyIOTNAMSSUMLVDY-KHIIMNEHSA-N
MW284.32 g/mol
LogP2.68
Rot. Bonds3

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

ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate (PubChem CID 164760842) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
PubChem CID164760842
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C(C#N)=C/C=C1\Oc2ccc(C)cc2N1C
InChIInChI=1S/C16H16N2O3/c1-4-20-16(19)12(10-17)6-8-15-18(3)13-9-11(2)5-7-14(13)21-15/h5-9H,4H2,1-3H3/b12-6+,15-8-
InChIKeyIOTNAMSSUMLVDY-KHIIMNEHSA-N
XLogP2.68
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760874
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
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-[5-(2-methoxy-5-methylphenyl)furan-2-yl]prop-2-enoate
CID 45050938
(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)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
CID 6926330
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
ethyl (E)-2-cyano-3-[2-ethyl-2-(4-methylphenyl)hydrazinyl]prop-2-enoate
CID 8812591

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The IUPAC name of ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate (CID 164760842) is ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate.
What is the SMILES notation for ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The canonical SMILES for ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate is CCOC(=O)/C(C#N)=C/C=C1\Oc2ccc(C)cc2N1C.
What is the InChIKey of ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The InChIKey is IOTNAMSSUMLVDY-KHIIMNEHSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-4-20-16(19)12(10-17)6-8-15-18(3)13-9-11(2)5-7-14(13)21-15/h5-9H,4H2,1-3H3/b12-6+,15-8-.
What are the key properties of ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate has a molecular weight of 284.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate is sourced from PubChem (CID 164760842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).