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

C24H23NO7S — CID 164760910

IUPAC2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO7S/c1-17(2)23(26)30-15-16-31-24(27)21(33(28,29)18-9-5-4-6-10-18)13-14-22-25(3)19-11-7-8-12-20(19)32-22/h4-14H,1,15-16H2,2-3H3/b21-13-,22-14-
InChIKeyLSKALMPABBYSIE-JZTLMNBPSA-N
MW469.52 g/mol
LogP3.38
Rot. Bonds8

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

2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate (PubChem CID 164760910) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
PubChem CID164760910
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23NO7S/c1-17(2)23(26)30-15-16-31-24(27)21(33(28,29)18-9-5-4-6-10-18)13-14-22-25(3)19-11-7-8-12-20(19)32-22/h4-14H,1,15-16H2,2-3H3/b21-13-,22-14-
InChIKeyLSKALMPABBYSIE-JZTLMNBPSA-N
XLogP3.38
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.38
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)-4-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfonylbut-2-enoate
CID 164760892
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-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
CID 72607052
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate (CID 164760910) is 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate is C=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
The InChIKey is LSKALMPABBYSIE-JZTLMNBPSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-17(2)23(26)30-15-16-31-24(27)21(33(28,29)18-9-5-4-6-10-18)13-14-22-25(3)19-11-7-8-12-20(19)32-22/h4-14H,1,15-16H2,2-3H3/b21-13-,22-14-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate?
2-(2-methylprop-2-enoyloxy)ethyl (Z,4Z)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate has a molecular weight of 469.52 g/mol, XLogP of 3.38, 8 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)-2-(benzenesulfonyl)-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enoate is sourced from PubChem (CID 164760910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).