[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C24H28N2O4 — CID 7652029

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C24H28N2O4/c1-15-7-8-16(2)22(9-15)23(27)14-30-24(28)21(12-25)11-20-10-17(3)26(19(20)5)18(4)13-29-6/h7-11,18H,13-14H2,1-6H3/b21-11+/t18-/m1/s1
InChIKeyHSGXMTLGJXTJFN-PGNNWUFWSA-N
MW408.50 g/mol
LogP4.26
Rot. Bonds8

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7652029) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7652029
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2cc(C)ccc2C)c1C
InChIInChI=1S/C24H28N2O4/c1-15-7-8-16(2)22(9-15)23(27)14-30-24(28)21(12-25)11-20-10-17(3)26(19(20)5)18(4)13-29-6/h7-11,18H,13-14H2,1-6H3/b21-11+/t18-/m1/s1
InChIKeyHSGXMTLGJXTJFN-PGNNWUFWSA-N
XLogP4.26
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.26
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

[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652110
phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
[2-(dimethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7651995
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652036
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652107
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652103
(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
CID 55456111
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76862104
(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 78854928
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769423

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7652029) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)c2cc(C)ccc2C)c1C.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is HSGXMTLGJXTJFN-PGNNWUFWSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15-7-8-16(2)22(9-15)23(27)14-30-24(28)21(12-25)11-20-10-17(3)26(19(20)5)18(4)13-29-6/h7-11,18H,13-14H2,1-6H3/b21-11+/t18-/m1/s1.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7652029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).