[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C22H27NO5 — CID 8604381

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)c(OC)c1
InChIInChI=1S/C22H27NO5/c1-14(2)23-15(3)11-19(16(23)4)20(24)13-28-22(25)10-8-17-7-9-18(26-5)12-21(17)27-6/h7-12,14H,13H2,1-6H3/b10-8+
InChIKeyZVFUNMSHYKFHOP-CSKARUKUSA-N
MW385.46 g/mol
LogP4.14
Rot. Bonds8

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8604381) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8604381
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)c(OC)c1
InChIInChI=1S/C22H27NO5/c1-14(2)23-15(3)11-19(16(23)4)20(24)13-28-22(25)10-8-17-7-9-18(26-5)12-21(17)27-6/h7-12,14H,13H2,1-6H3/b10-8+
InChIKeyZVFUNMSHYKFHOP-CSKARUKUSA-N
XLogP4.14
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653669
2-(2,4-dimethoxyanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654104
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4541806
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286825
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8604381) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)c(OC)c1.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ZVFUNMSHYKFHOP-CSKARUKUSA-N. The full InChI is InChI=1S/C22H27NO5/c1-14(2)23-15(3)11-19(16(23)4)20(24)13-28-22(25)10-8-17-7-9-18(26-5)12-21(17)27-6/h7-12,14H,13H2,1-6H3/b10-8+.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 385.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).