1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid

C17H15NO3 — CID 175370851

IUPAC1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCC1=NC(C(=O)O)Cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C17H15NO3/c1-11-15-10-14(21-13-5-3-2-4-6-13)8-7-12(15)9-16(18-11)17(19)20/h2-8,10,16H,9H2,1H3,(H,19,20)
InChIKeyOVWLVEPHFYSARA-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.30
Rot. Bonds3

About 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid

1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 175370851) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID175370851
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCC1=NC(C(=O)O)Cc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C17H15NO3/c1-11-15-10-14(21-13-5-3-2-4-6-13)8-7-12(15)9-16(18-11)17(19)20/h2-8,10,16H,9H2,1H3,(H,19,20)
InChIKeyOVWLVEPHFYSARA-UHFFFAOYSA-N
XLogP3.30
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate
CID 162385739
7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639021
1-carbamoyl-3,4-dihydroisoquinoline-3-carboxylic acid
CID 174953425
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62730603
3,3-dimethyl-6-phenoxy-2H-inden-1-one
CID 79837455
2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline
CID 166626286
ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 162515778
4-phenoxybenzoic acid;hydrochloride
CID 70385625
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 26003226
2-methyl-4-phenoxyphenol
CID 23089676
2-methyl-5-phenoxybenzamide;hydrochloride
CID 174534962
1-tert-butyl-6-phenoxy-1H-isothiochromene-4-carboxylic acid
CID 11002322

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid (CID 175370851) is 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid is CC1=NC(C(=O)O)Cc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is OVWLVEPHFYSARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-15-10-14(21-13-5-3-2-4-6-13)8-7-12(15)9-16(18-11)17(19)20/h2-8,10,16H,9H2,1H3,(H,19,20).
What are the key properties of 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid?
1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 175370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).