3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione

C17H21NO4 — CID 110584348

IUPAC3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(O)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C17H21NO4/c1-4-22-9-5-8-18-16(20)14(15(19)17(18)21)13-7-6-11(2)12(3)10-13/h6-7,10,19H,4-5,8-9H2,1-3H3
InChIKeyCSLJMRSMIZIOPJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.37
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110584348) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110584348
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(O)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C17H21NO4/c1-4-22-9-5-8-18-16(20)14(15(19)17(18)21)13-7-6-11(2)12(3)10-13/h6-7,10,19H,4-5,8-9H2,1-3H3
InChIKeyCSLJMRSMIZIOPJ-UHFFFAOYSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347
3-(3,4-dimethylphenyl)-4-hydroxy-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110584336
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589165
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110589159
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584311
3-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549163
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione (CID 110584348) is 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione is CCOCCCN1C(=O)C(O)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is CSLJMRSMIZIOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-22-9-5-8-18-16(20)14(15(19)17(18)21)13-7-6-11(2)12(3)10-13/h6-7,10,19H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 303.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110584348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).