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

C20H21NO5 — CID 119212541

IUPAC2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)COCCOc1ccccc1
InChIInChI=1S/C20H21NO5/c22-18(14-25-12-13-26-16-7-2-1-3-8-16)21-11-10-15-6-4-5-9-17(15)19(21)20(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKeyYWDNBYIWJXGQNA-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.29
Rot. Bonds7

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

2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212541) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212541
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)COCCOc1ccccc1
InChIInChI=1S/C20H21NO5/c22-18(14-25-12-13-26-16-7-2-1-3-8-16)21-11-10-15-6-4-5-9-17(15)19(21)20(23)24/h1-9,19H,10-14H2,(H,23,24)
InChIKeyYWDNBYIWJXGQNA-UHFFFAOYSA-N
XLogP2.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
1-[2-(2-phenoxyethoxy)acetyl]piperidine-4-carboxylic acid
CID 119166059
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
(1R)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97234069
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212541) is 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)COCCOc1ccccc1.
What is the InChIKey of 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is YWDNBYIWJXGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-18(14-25-12-13-26-16-7-2-1-3-8-16)21-11-10-15-6-4-5-9-17(15)19(21)20(23)24/h1-9,19H,10-14H2,(H,23,24).
What are the key properties of 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).