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

C19H21NO7S — CID 164760892

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)S(C)(=O)=O
InChIInChI=1S/C19H21NO7S/c1-13(2)18(21)25-11-12-26-19(22)16(28(4,23)24)9-10-17-20(3)14-7-5-6-8-15(14)27-17/h5-10H,1,11-12H2,2-4H3/b16-9-,17-10-
InChIKeyYSDHCPCFNLFOCM-CQRYCMKKSA-N
MW407.44 g/mol
LogP1.95
Rot. Bonds7

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

2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate (PubChem CID 164760892) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate
PubChem CID164760892
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)S(C)(=O)=O
InChIInChI=1S/C19H21NO7S/c1-13(2)18(21)25-11-12-26-19(22)16(28(4,23)24)9-10-17-20(3)14-7-5-6-8-15(14)27-17/h5-10H,1,11-12H2,2-4H3/b16-9-,17-10-
InChIKeyYSDHCPCFNLFOCM-CQRYCMKKSA-N
XLogP1.95
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760910
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 (E,4Z)-2-(4-methoxybenzoyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760887
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-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(4-phenylpyridin-1-ium-1-yl)oxyethyl 2-methylprop-2-enoate
CID 59705426
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]sulfonylphenyl]ethyl 2-methylprop-2-enoate
CID 67831254
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate (CID 164760892) is 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate is C=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)S(C)(=O)=O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate?
The InChIKey is YSDHCPCFNLFOCM-CQRYCMKKSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-13(2)18(21)25-11-12-26-19(22)16(28(4,23)24)9-10-17-20(3)14-7-5-6-8-15(14)27-17/h5-10H,1,11-12H2,2-4H3/b16-9-,17-10-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate has a molecular weight of 407.44 g/mol, XLogP of 1.95, 7 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 (Z,4Z)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate is sourced from PubChem (CID 164760892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).