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

C19H19NO5 — CID 119212714

IUPAC2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccccc1OCC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C19H19NO5/c1-24-15-8-4-5-9-16(15)25-12-17(21)20-11-10-13-6-2-3-7-14(13)18(20)19(22)23/h2-9,18H,10-12H2,1H3,(H,22,23)
InChIKeyALTOYDONIDYCNN-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.28
Rot. Bonds5

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

2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212714) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212714
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccccc1OCC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C19H19NO5/c1-24-15-8-4-5-9-16(15)25-12-17(21)20-11-10-13-6-2-3-7-14(13)18(20)19(22)23/h2-9,18H,10-12H2,1H3,(H,22,23)
InChIKeyALTOYDONIDYCNN-UHFFFAOYSA-N
XLogP2.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[2-(3-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129467299
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-(2-chloro-6-methoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120686665
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854
2-[2-(2-phenoxyethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212541
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-(3-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212837
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212862
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980
(2S)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 61153100

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212714) is 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccccc1OCC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is ALTOYDONIDYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-15-8-4-5-9-16(15)25-12-17(21)20-11-10-13-6-2-3-7-14(13)18(20)19(22)23/h2-9,18H,10-12H2,1H3,(H,22,23).
What are the key properties of 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).