2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C20H21NO4 — CID 119212828

IUPAC2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)COCCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(14-25-13-11-15-6-2-1-3-7-15)21-12-10-16-8-4-5-9-17(16)19(21)20(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKeyJOUJONZNYPVPJL-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.46
Rot. Bonds6

About 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212828) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212828
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)COCCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-18(14-25-13-11-15-6-2-1-3-7-15)21-12-10-16-8-4-5-9-17(16)19(21)20(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKeyJOUJONZNYPVPJL-UHFFFAOYSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
1-[2-(2-phenylethoxy)acetyl]piperidine-2-carboxylic acid
CID 119176089
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212828) is 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)COCCc1ccccc1.
What is the InChIKey of 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is JOUJONZNYPVPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-18(14-25-13-11-15-6-2-1-3-7-15)21-12-10-16-8-4-5-9-17(16)19(21)20(23)24/h1-9,19H,10-14H2,(H,23,24).
What are the key properties of 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).