1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

C24H25NO4 — CID 45433563

IUPAC1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc2c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)coc2c1C
InChIInChI=1S/C24H25NO4/c1-16-8-9-20-18(15-29-22(20)17(16)2)14-21(26)25-12-10-24(11-13-25,23(27)28)19-6-4-3-5-7-19/h3-9,15H,10-14H2,1-2H3,(H,27,28)
InChIKeyRGHNTXFVMYOLNQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.24
Rot. Bonds4

About 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 45433563) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID45433563
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc2c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)coc2c1C
InChIInChI=1S/C24H25NO4/c1-16-8-9-20-18(15-29-22(20)17(16)2)14-21(26)25-12-10-24(11-13-25,23(27)28)19-6-4-3-5-7-19/h3-9,15H,10-14H2,1-2H3,(H,27,28)
InChIKeyRGHNTXFVMYOLNQ-UHFFFAOYSA-N
XLogP4.24
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid (CID 45433563) is 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is Cc1ccc2c(CC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)coc2c1C.
What is the InChIKey of 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is RGHNTXFVMYOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-16-8-9-20-18(15-29-22(20)17(16)2)14-21(26)25-12-10-24(11-13-25,23(27)28)19-6-4-3-5-7-19/h3-9,15H,10-14H2,1-2H3,(H,27,28).
What are the key properties of 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45433563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).