(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

C19H16ClNO4 — CID 2667157

IUPAC(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C19H16ClNO4/c1-2-3-10-21-17(22)15-9-4-12(11-16(15)18(21)23)19(24)25-14-7-5-13(20)6-8-14/h4-9,11H,2-3,10H2,1H3
InChIKeyQZCVFNFVMJVBFL-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.96
Rot. Bonds5

About (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2667157) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2667157
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C19H16ClNO4/c1-2-3-10-21-17(22)15-9-4-12(11-16(15)18(21)23)19(24)25-14-7-5-13(20)6-8-14/h4-9,11H,2-3,10H2,1H3
InChIKeyQZCVFNFVMJVBFL-UHFFFAOYSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4003314
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8874053
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55556726

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 2667157) is (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QZCVFNFVMJVBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-2-3-10-21-17(22)15-9-4-12(11-16(15)18(21)23)19(24)25-14-7-5-13(20)6-8-14/h4-9,11H,2-3,10H2,1H3.
What are the key properties of (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 357.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2667157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).