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

C19H25NO4 — CID 110584347

IUPAC1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(O)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C19H25NO4/c1-4-5-10-24-11-6-9-20-18(22)16(17(21)19(20)23)15-8-7-13(2)14(3)12-15/h7-8,12,21H,4-6,9-11H2,1-3H3
InChIKeyGXPWYSQSMYHKPG-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.15
Rot. Bonds8

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

1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110584347) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110584347
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(O)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C19H25NO4/c1-4-5-10-24-11-6-9-20-18(22)16(17(21)19(20)23)15-8-7-13(2)14(3)12-15/h7-8,12,21H,4-6,9-11H2,1-3H3
InChIKeyGXPWYSQSMYHKPG-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.15
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

3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-hydroxypyrrole-2,5-dione
CID 110584348
3-(3,4-dimethylphenyl)-4-hydroxy-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110584336
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
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
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584311
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549163
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549177

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione (CID 110584347) is 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione is CCCCOCCCN1C(=O)C(O)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is GXPWYSQSMYHKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-5-10-24-11-6-9-20-18(22)16(17(21)19(20)23)15-8-7-13(2)14(3)12-15/h7-8,12,21H,4-6,9-11H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 331.41 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110584347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).