(2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

C27H21NO5 — CID 17369632

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H21NO5/c29-24(20-10-9-17-5-1-2-6-19(17)15-20)16-33-27(32)18-11-13-21(14-12-18)28-25(30)22-7-3-4-8-23(22)26(28)31/h1-6,9-15,22-23H,7-8,16H2
InChIKeyIKGBIZOIEGUCFO-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.34
Rot. Bonds5

About (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

(2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (PubChem CID 17369632) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
PubChem CID17369632
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H21NO5/c29-24(20-10-9-17-5-1-2-6-19(17)15-20)16-33-27(32)18-11-13-21(14-12-18)28-25(30)22-7-3-4-8-23(22)26(28)31/h1-6,9-15,22-23H,7-8,16H2
InChIKeyIKGBIZOIEGUCFO-UHFFFAOYSA-N
XLogP4.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (CID 17369632) is (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1)c1ccc2ccccc2c1.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is IKGBIZOIEGUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c29-24(20-10-9-17-5-1-2-6-19(17)15-20)16-33-27(32)18-11-13-21(14-12-18)28-25(30)22-7-3-4-8-23(22)26(28)31/h1-6,9-15,22-23H,7-8,16H2.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
(2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 439.47 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 17369632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).