1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione

C15H17NO3 — CID 94692340

IUPAC1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione
SMILESCCc1cc(CCN2C(=O)C=CC2=O)ccc1OC
InChIInChI=1S/C15H17NO3/c1-3-12-10-11(4-5-13(12)19-2)8-9-16-14(17)6-7-15(16)18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPTQFCRAVOSWMSF-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.73
Rot. Bonds5

About 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione

1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione (PubChem CID 94692340) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione
PubChem CID94692340
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione
SMILESCCc1cc(CCN2C(=O)C=CC2=O)ccc1OC
InChIInChI=1S/C15H17NO3/c1-3-12-10-11(4-5-13(12)19-2)8-9-16-14(17)6-7-15(16)18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyPTQFCRAVOSWMSF-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-ethyl-4-methoxyphenyl)ethyl]piperidin-4-amine
CID 95468648
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]propanamide
CID 110788746
2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
CID 95442871
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]cyclopropanamine
CID 94682821
3-amino-N-[2-(3-ethyl-4-methoxyphenyl)ethyl]-2-hydroxypropanamide
CID 115180756
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione (CID 94692340) is 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione is CCc1cc(CCN2C(=O)C=CC2=O)ccc1OC.
What is the InChIKey of 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The InChIKey is PTQFCRAVOSWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-12-10-11(4-5-13(12)19-2)8-9-16-14(17)6-7-15(16)18/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione has a molecular weight of 259.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 94692340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).