1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione

C20H25NO6 — CID 121386831

IUPAC1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione
SMILESCOCCOCCOc1ccc(CC(C(C)=O)N2C(=O)C=CC2=O)cc1C
InChIInChI=1S/C20H25NO6/c1-14-12-16(4-5-18(14)27-11-10-26-9-8-25-3)13-17(15(2)22)21-19(23)6-7-20(21)24/h4-7,12,17H,8-11,13H2,1-3H3
InChIKeyULXXWJMHZRYHRM-UHFFFAOYSA-N
MW375.42 g/mol
LogP1.46
Rot. Bonds11

About 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione

1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione (PubChem CID 121386831) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione
PubChem CID121386831
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione
SMILESCOCCOCCOc1ccc(CC(C(C)=O)N2C(=O)C=CC2=O)cc1C
InChIInChI=1S/C20H25NO6/c1-14-12-16(4-5-18(14)27-11-10-26-9-8-25-3)13-17(15(2)22)21-19(23)6-7-20(21)24/h4-7,12,17H,8-11,13H2,1-3H3
InChIKeyULXXWJMHZRYHRM-UHFFFAOYSA-N
XLogP1.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]propanamide
CID 158072710
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylbenzaldehyde
CID 104562818
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
methyl 2-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-methylphenyl]boronic acid
CID 104564329
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4,5-dimethylphenoxy]ethoxy]ethoxy]ethanol
CID 59950660
1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
CID 155000329
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione (CID 121386831) is 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione is COCCOCCOc1ccc(CC(C(C)=O)N2C(=O)C=CC2=O)cc1C.
What is the InChIKey of 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione?
The InChIKey is ULXXWJMHZRYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-14-12-16(4-5-18(14)27-11-10-26-9-8-25-3)13-17(15(2)22)21-19(23)6-7-20(21)24/h4-7,12,17H,8-11,13H2,1-3H3.
What are the key properties of 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione?
1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione has a molecular weight of 375.42 g/mol, XLogP of 1.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[2-(2-methoxyethoxy)ethoxy]-3-methylphenyl]-3-oxobutan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 121386831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).