[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate

C26H26BrNO6 — CID 123197518

IUPAC[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOCC1CNC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)C1
InChIInChI=1S/C26H26BrNO6/c1-32-11-14-6-22(28-10-14)26(31)34-13-23(29)16-2-4-18-17(7-16)12-33-24-9-19-15(8-20(18)24)3-5-21(27)25(19)30/h2,4,7-9,14,21-22,28H,3,5-6,10-13H2,1H3
InChIKeyNQOHHZGFVHDUIU-UHFFFAOYSA-N
MW528.40 g/mol
LogP3.49
Rot. Bonds6

About [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate

[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 123197518) has the molecular formula C26H26BrNO6 and a molecular weight of 528.40 g/mol. Its IUPAC name is [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate
PubChem CID123197518
Molecular FormulaC26H26BrNO6
Molecular Weight528.40 g/mol
Exact Mass527.09
IUPAC Name[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate
SMILESCOCC1CNC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)C1
InChIInChI=1S/C26H26BrNO6/c1-32-11-14-6-22(28-10-14)26(31)34-13-23(29)16-2-4-18-17(7-16)12-33-24-9-19-15(8-20(18)24)3-5-21(27)25(19)30/h2,4,7-9,14,21-22,28H,3,5-6,10-13H2,1H3
InChIKeyNQOHHZGFVHDUIU-UHFFFAOYSA-N
XLogP3.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate (CID 123197518) is [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate is COCC1CNC(C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)C1.
What is the InChIKey of [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is NQOHHZGFVHDUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO6/c1-32-11-14-6-22(28-10-14)26(31)34-13-23(29)16-2-4-18-17(7-16)12-33-24-9-19-15(8-20(18)24)3-5-21(27)25(19)30/h2,4,7-9,14,21-22,28H,3,5-6,10-13H2,1H3.
What are the key properties of [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate?
[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 528.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 4-(methoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123197518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).