(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate

C20H23NO4 — CID 138751842

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(CC2/C=C\CCCCC2)cc1
InChIInChI=1S/C20H23NO4/c22-18-12-13-19(23)21(18)25-20(24)17-10-8-16(9-11-17)14-15-6-4-2-1-3-5-7-15/h4,6,8-11,15H,1-3,5,7,12-14H2/b6-4-
InChIKeyNKXKGOWQEGNIEY-XQRVVYSFSA-N
MW341.41 g/mol
LogP3.59
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate (PubChem CID 138751842) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate
PubChem CID138751842
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(CC2/C=C\CCCCC2)cc1
InChIInChI=1S/C20H23NO4/c22-18-12-13-19(23)21(18)25-20(24)17-10-8-16(9-11-17)14-15-6-4-2-1-3-5-7-15/h4,6,8-11,15H,1-3,5,7,12-14H2/b6-4-
InChIKeyNKXKGOWQEGNIEY-XQRVVYSFSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2-dithiolate;carbanide;cyclopentane;(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylmethyl)benzoate;titanium(4+)
CID 162297987
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
[(1S,2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 155426799
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
[(2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) acetate;ethane
CID 163961436
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
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
cycloheptyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 17456807

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate (CID 138751842) is (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate is O=C(ON1C(=O)CCC1=O)c1ccc(CC2/C=C\CCCCC2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate?
The InChIKey is NKXKGOWQEGNIEY-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H23NO4/c22-18-12-13-19(23)21(18)25-20(24)17-10-8-16(9-11-17)14-15-6-4-2-1-3-5-7-15/h4,6,8-11,15H,1-3,5,7,12-14H2/b6-4-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.59, 4 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-[[(2Z)-cyclooct-2-en-1-yl]methyl]benzoate is sourced from PubChem (CID 138751842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).