2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid

C24H25NO5 — CID 57239017

IUPAC2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)C2(C(=O)O)C1
InChIInChI=1S/C24H25NO5/c1-30-21-10-6-5-9-17(21)13-22(27)25-14-19-20(26)12-11-18(16-7-3-2-4-8-16)24(19,15-25)23(28)29/h2-10,18-19H,11-15H2,1H3,(H,28,29)
InChIKeyPJTILPFPJUDOBN-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.91
Rot. Bonds5

About 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid

2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (PubChem CID 57239017) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
PubChem CID57239017
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)C2(C(=O)O)C1
InChIInChI=1S/C24H25NO5/c1-30-21-10-6-5-9-17(21)13-22(27)25-14-19-20(26)12-11-18(16-7-3-2-4-8-16)24(19,15-25)23(28)29/h2-10,18-19H,11-15H2,1H3,(H,28,29)
InChIKeyPJTILPFPJUDOBN-UHFFFAOYSA-N
XLogP2.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The IUPAC name of 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (CID 57239017) is 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The canonical SMILES for 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is COc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)C2(C(=O)O)C1.
What is the InChIKey of 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The InChIKey is PJTILPFPJUDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-30-21-10-6-5-9-17(21)13-22(27)25-14-19-20(26)12-11-18(16-7-3-2-4-8-16)24(19,15-25)23(28)29/h2-10,18-19H,11-15H2,1H3,(H,28,29).
What are the key properties of 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)acetyl]-7-oxo-4-phenyl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is sourced from PubChem (CID 57239017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).