2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate

C22H22N2O5 — CID 43022303

IUPAC2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)OCCOC(=O)c3ccccc3)c2C)no1
InChIInChI=1S/C22H22N2O5/c1-15-13-19(17(3)24(15)20-14-16(2)29-23-20)9-10-21(25)27-11-12-28-22(26)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3/b10-9+
InChIKeyVHBVKFYWIGOBFK-MDZDMXLPSA-N
MW394.43 g/mol
LogP3.80
Rot. Bonds7

About 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate

2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate (PubChem CID 43022303) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate.

Molecular Properties

Compound Name2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
PubChem CID43022303
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)OCCOC(=O)c3ccccc3)c2C)no1
InChIInChI=1S/C22H22N2O5/c1-15-13-19(17(3)24(15)20-14-16(2)29-23-20)9-10-21(25)27-11-12-28-22(26)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3/b10-9+
InChIKeyVHBVKFYWIGOBFK-MDZDMXLPSA-N
XLogP3.80
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18205606
[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8647827
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
CID 9185241
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669070
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18230620
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 9384182
(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
CID 9211966
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9488599
(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 30036525
prop-2-enyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
CID 78832442

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate?
The IUPAC name of 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate (CID 43022303) is 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate.
What is the SMILES notation for 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate?
The canonical SMILES for 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate is Cc1cc(-n2c(C)cc(/C=C/C(=O)OCCOC(=O)c3ccccc3)c2C)no1.
What is the InChIKey of 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate?
The InChIKey is VHBVKFYWIGOBFK-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15-13-19(17(3)24(15)20-14-16(2)29-23-20)9-10-21(25)27-11-12-28-22(26)18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3/b10-9+.
What are the key properties of 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate?
2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate has a molecular weight of 394.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate is sourced from PubChem (CID 43022303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).