1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione

C15H17NO3 — CID 175274089

IUPAC1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione
SMILESCCCCc1cc(CN2C(=O)C=CC2=O)ccc1O
InChIInChI=1S/C15H17NO3/c1-2-3-4-12-9-11(5-6-13(12)17)10-16-14(18)7-8-15(16)19/h5-9,17H,2-4,10H2,1H3
InChIKeyKGUOVKMBAZDGFU-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.16
Rot. Bonds5

About 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione

1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione (PubChem CID 175274089) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione
PubChem CID175274089
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione
SMILESCCCCc1cc(CN2C(=O)C=CC2=O)ccc1O
InChIInChI=1S/C15H17NO3/c1-2-3-4-12-9-11(5-6-13(12)17)10-16-14(18)7-8-15(16)19/h5-9,17H,2-4,10H2,1H3
InChIKeyKGUOVKMBAZDGFU-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-[(3-butyl-4-hydroxyphenyl)methyl]phenol
CID 121386327
4-nonyl-2-pentylphenol
CID 86162849
2-butyl-4-(2-trimethylsilylethyl)phenol
CID 150413765
2-ethyl-4-heptylphenol
CID 58289223
1-[(4-hydroxyphenyl)methyl]pyrrole-2,5-dione
CID 22989029
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 19814547
3-(3-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 131978412
2-butyl-4-(methylamino)phenol
CID 154275387
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2-tridecylbenzene-1,4-diol
CID 19033717

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione (CID 175274089) is 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione is CCCCc1cc(CN2C(=O)C=CC2=O)ccc1O.
What is the InChIKey of 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is KGUOVKMBAZDGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-4-12-9-11(5-6-13(12)17)10-16-14(18)7-8-15(16)19/h5-9,17H,2-4,10H2,1H3.
What are the key properties of 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione?
1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 259.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 175274089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).