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

C25H25NO5 — CID 7653669

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C25H25NO5/c1-17-14-22(18(2)26(17)20-8-6-5-7-9-20)23(27)16-31-25(28)13-10-19-15-21(29-3)11-12-24(19)30-4/h5-15H,16H2,1-4H3/b13-10+
InChIKeyDYACNLHAGJESAS-JLHYYAGUSA-N
MW419.48 g/mol
LogP4.55
Rot. Bonds8

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

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7653669) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7653669
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1
InChIInChI=1S/C25H25NO5/c1-17-14-22(18(2)26(17)20-8-6-5-7-9-20)23(27)16-31-25(28)13-10-19-15-21(29-3)11-12-24(19)30-4/h5-15H,16H2,1-4H3/b13-10+
InChIKeyDYACNLHAGJESAS-JLHYYAGUSA-N
XLogP4.55
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4843429
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604381
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5033292
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761
[2-(3-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4990555
[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654022
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653934
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3597568
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2477829
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7653669) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is DYACNLHAGJESAS-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17-14-22(18(2)26(17)20-8-6-5-7-9-20)23(27)16-31-25(28)13-10-19-15-21(29-3)11-12-24(19)30-4/h5-15H,16H2,1-4H3/b13-10+.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 419.48 g/mol, XLogP of 4.55, 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-phenylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7653669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).