benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate

C18H14ClNO4 — CID 50888142

IUPACbenzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cc(N2C(=O)CCC2=O)ccc1Cl
InChIInChI=1S/C18H14ClNO4/c19-15-7-6-13(20-16(21)8-9-17(20)22)10-14(15)18(23)24-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyKJWPTWWXVLGIIT-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.35
Rot. Bonds4

About benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate

benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 50888142) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID50888142
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Namebenzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cc(N2C(=O)CCC2=O)ccc1Cl
InChIInChI=1S/C18H14ClNO4/c19-15-7-6-13(20-16(21)8-9-17(20)22)10-14(15)18(23)24-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeyKJWPTWWXVLGIIT-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.35
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

(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
2-chloro-5-(2,6-dioxopiperidin-1-yl)benzoic acid
CID 50888852
benzyl 2-chloro-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888343
(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204428
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
2-chloro-4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 6944276
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 2,6-dichloro-3-hydroxybenzoate
CID 23353668

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 50888142) is benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCc1ccccc1)c1cc(N2C(=O)CCC2=O)ccc1Cl.
What is the InChIKey of benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is KJWPTWWXVLGIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c19-15-7-6-13(20-16(21)8-9-17(20)22)10-14(15)18(23)24-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate?
benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 343.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 50888142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).