(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C25H27N3O3 — CID 16589219

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
InChIInChI=1S/C25H27N3O3/c1-16(2)14-28-17(3)11-21(18(28)4)12-22(13-26)25(29)30-15-23-19(5)31-24(27-23)20-9-7-6-8-10-20/h6-12,16H,14-15H2,1-5H3/b22-12+
InChIKeyWPLRWMWUGFZMBY-WSDLNYQXSA-N
MW417.51 g/mol
LogP5.37
Rot. Bonds7

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 16589219) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID16589219
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
InChIInChI=1S/C25H27N3O3/c1-16(2)14-28-17(3)11-21(18(28)4)12-22(13-26)25(29)30-15-23-19(5)31-24(27-23)20-9-7-6-8-10-20/h6-12,16H,14-15H2,1-5H3/b22-12+
InChIKeyWPLRWMWUGFZMBY-WSDLNYQXSA-N
XLogP5.37
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538803
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915398
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 3940627
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712665
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 42903833
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16556649
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600733
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16611599

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 16589219) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is Cc1oc(-c2ccccc2)nc1COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is WPLRWMWUGFZMBY-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(2)14-28-17(3)11-21(18(28)4)12-22(13-26)25(29)30-15-23-19(5)31-24(27-23)20-9-7-6-8-10-20/h6-12,16H,14-15H2,1-5H3/b22-12+.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 417.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 16589219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).