(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate

C20H19NO4 — CID 138460094

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
SMILESCCc1cccc(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C20H19NO4/c1-2-14-4-3-5-16(12-14)13-15-6-8-17(9-7-15)20(24)25-21-18(22)10-11-19(21)23/h3-9,12H,2,10-11,13H2,1H3
InChIKeyCXSDHKKADHPXKM-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.06
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate (PubChem CID 138460094) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
PubChem CID138460094
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
SMILESCCc1cccc(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C20H19NO4/c1-2-14-4-3-5-16(12-14)13-15-6-8-17(9-7-15)20(24)25-21-18(22)10-11-19(21)23/h3-9,12H,2,10-11,13H2,1H3
InChIKeyCXSDHKKADHPXKM-UHFFFAOYSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate
CID 159515860
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide
CID 158385401
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
CID 162170884
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate (CID 138460094) is (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate is CCc1cccc(Cc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate?
The InChIKey is CXSDHKKADHPXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-14-4-3-5-16(12-14)13-15-6-8-17(9-7-15)20(24)25-21-18(22)10-11-19(21)23/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate is sourced from PubChem (CID 138460094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).