2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate

C26H25NO7 — CID 164760887

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H25NO7/c1-17(2)25(29)32-15-16-33-26(30)20(24(28)18-9-11-19(31-4)12-10-18)13-14-23-27(3)21-7-5-6-8-22(21)34-23/h5-14H,1,15-16H2,2-4H3/b20-13+,23-14-
InChIKeyHPRCYTUBPCQZCS-ALZGGJCBSA-N
MW463.49 g/mol
LogP3.84
Rot. Bonds9

About 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate

2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate (PubChem CID 164760887) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
PubChem CID164760887
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H25NO7/c1-17(2)25(29)32-15-16-33-26(30)20(24(28)18-9-11-19(31-4)12-10-18)13-14-23-27(3)21-7-5-6-8-22(21)34-23/h5-14H,1,15-16H2,2-4H3/b20-13+,23-14-
InChIKeyHPRCYTUBPCQZCS-ALZGGJCBSA-N
XLogP3.84
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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-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
2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl 2-methylprop-2-enoate
CID 72660242
[(Z)-2-[2-[2-(4-methoxyphenyl)-2-oxoacetyl]oxyethylperoxy]ethenyl] 2-methylprop-2-enoate
CID 89191635
2-phenylethyl 2-(4-methoxyphenyl)-2-oxoacetate
CID 135066132
2-[2-(4-methoxyphenyl)acetyl]oxyethyl 2-methylprop-2-enoate
CID 118031006
(4-methoxyphenyl)methanol;2-O-[(4-methoxyphenyl)methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 67777483
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate (CID 164760887) is 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate is C=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The InChIKey is HPRCYTUBPCQZCS-ALZGGJCBSA-N. The full InChI is InChI=1S/C26H25NO7/c1-17(2)25(29)32-15-16-33-26(30)20(24(28)18-9-11-19(31-4)12-10-18)13-14-23-27(3)21-7-5-6-8-22(21)34-23/h5-14H,1,15-16H2,2-4H3/b20-13+,23-14-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate has a molecular weight of 463.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate is sourced from PubChem (CID 164760887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).