butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate

C24H21ClN2O7 — CID 126233451

IUPACbutyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl
InChIInChI=1S/C24H21ClN2O7/c1-2-3-11-33-24(32)18-13-16(7-8-19(18)25)26-20(28)14-34-23(31)15-5-4-6-17(12-15)27-21(29)9-10-22(27)30/h4-10,12-13H,2-3,11,14H2,1H3,(H,26,28)
InChIKeyYRPQQBINAQFGQO-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.52
Rot. Bonds9

About butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate

butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate (PubChem CID 126233451) has the molecular formula C24H21ClN2O7 and a molecular weight of 484.89 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate
PubChem CID126233451
Molecular FormulaC24H21ClN2O7
Molecular Weight484.89 g/mol
Exact Mass484.10
IUPAC Namebutyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl
InChIInChI=1S/C24H21ClN2O7/c1-2-3-11-33-24(32)18-13-16(7-8-19(18)25)26-20(28)14-34-23(31)15-5-4-6-17(12-15)27-21(29)9-10-22(27)30/h4-10,12-13H,2-3,11,14H2,1H3,(H,26,28)
InChIKeyYRPQQBINAQFGQO-UHFFFAOYSA-N
XLogP3.52
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3400030
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204692
[2-[4-(1-adamantyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126225047
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 22741530
ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3531979
2-(2-aminoethylamino)ethyl 3-(2,5-dioxopyrrol-1-yl)benzoate;dihydrochloride
CID 22741529
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721
ethyl 5-[[2-(2-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoate
CID 3505157
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate?
The IUPAC name of butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate (CID 126233451) is butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)ccc1Cl.
What is the InChIKey of butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate?
The InChIKey is YRPQQBINAQFGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O7/c1-2-3-11-33-24(32)18-13-16(7-8-19(18)25)26-20(28)14-34-23(31)15-5-4-6-17(12-15)27-21(29)9-10-22(27)30/h4-10,12-13H,2-3,11,14H2,1H3,(H,26,28).
What are the key properties of butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate?
butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate has a molecular weight of 484.89 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-5-[[2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 126233451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).