butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

C19H20ClNO4 — CID 12819081

IUPACbutyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C19H20ClNO4/c1-2-3-10-25-19(24)15-11-12(8-9-16(15)20)21-17(22)13-6-4-5-7-14(13)18(21)23/h8-9,11H,2-7,10H2,1H3
InChIKeyFTYDTPAPGJGSTL-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.04
Rot. Bonds5

About butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (PubChem CID 12819081) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namebutyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
PubChem CID12819081
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Namebutyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C19H20ClNO4/c1-2-3-10-25-19(24)15-11-12(8-9-16(15)20)21-17(22)13-6-4-5-7-14(13)18(21)23/h8-9,11H,2-7,10H2,1H3
InChIKeyFTYDTPAPGJGSTL-UHFFFAOYSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (CID 12819081) is butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is CCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is FTYDTPAPGJGSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-2-3-10-25-19(24)15-11-12(8-9-16(15)20)21-17(22)13-6-4-5-7-14(13)18(21)23/h8-9,11H,2-7,10H2,1H3.
What are the key properties of butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 361.83 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 12819081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).