1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate

C20H21NO7 — CID 164760904

IUPAC1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)C(=O)OC
InChIInChI=1S/C20H21NO7/c1-13(2)18(22)26-11-12-27-20(24)14(19(23)25-4)9-10-17-21(3)15-7-5-6-8-16(15)28-17/h5-10H,1,11-12H2,2-4H3/b14-9+,17-10-
InChIKeyLMMGACBLWAHSQL-CCJRVLTRSA-N
MW387.39 g/mol
LogP2.12
Rot. Bonds7

About 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate

1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate (PubChem CID 164760904) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate
PubChem CID164760904
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate
SMILESC=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)C(=O)OC
InChIInChI=1S/C20H21NO7/c1-13(2)18(22)26-11-12-27-20(24)14(19(23)25-4)9-10-17-21(3)15-7-5-6-8-16(15)28-17/h5-10H,1,11-12H2,2-4H3/b14-9+,17-10-
InChIKeyLMMGACBLWAHSQL-CCJRVLTRSA-N
XLogP2.12
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

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 (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
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
CID 72607052
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
CID 175978198
CID 175978198
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate?
The IUPAC name of 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) is 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate?
The canonical SMILES for 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate is C=C(C)C(=O)OCCOC(=O)/C(=C/C=C1\Oc2ccccc2N1C)C(=O)OC.
What is the InChIKey of 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate?
The InChIKey is LMMGACBLWAHSQL-CCJRVLTRSA-N. The full InChI is InChI=1S/C20H21NO7/c1-13(2)18(22)26-11-12-27-20(24)14(19(23)25-4)9-10-17-21(3)15-7-5-6-8-16(15)28-17/h5-10H,1,11-12H2,2-4H3/b14-9+,17-10-.
What are the key properties of 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate?
1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate has a molecular weight of 387.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate is sourced from PubChem (CID 164760904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).