3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

C17H17NO3 — CID 82583495

IUPAC3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
SMILESCOc1ccc2c(c1-c1cccc(C(=O)O)c1)CCNC2
InChIInChI=1S/C17H17NO3/c1-21-15-6-5-13-10-18-8-7-14(13)16(15)11-3-2-4-12(9-11)17(19)20/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
InChIKeyHWFRBMYBNXVFQQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.71
Rot. Bonds3

About 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid

3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid (PubChem CID 82583495) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
PubChem CID82583495
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
SMILESCOc1ccc2c(c1-c1cccc(C(=O)O)c1)CCNC2
InChIInChI=1S/C17H17NO3/c1-21-15-6-5-13-10-18-8-7-14(13)16(15)11-3-2-4-12(9-11)17(19)20/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
InChIKeyHWFRBMYBNXVFQQ-UHFFFAOYSA-N
XLogP2.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 83875098
6-methoxy-8-phenyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 153406501
2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 56875194
3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
CID 56874025
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 59585598
3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid
CID 82583397
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
CID 66858506
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The IUPAC name of 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid (CID 82583495) is 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid.
What is the SMILES notation for 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The canonical SMILES for 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid is COc1ccc2c(c1-c1cccc(C(=O)O)c1)CCNC2.
What is the InChIKey of 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The InChIKey is HWFRBMYBNXVFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-15-6-5-13-10-18-8-7-14(13)16(15)11-3-2-4-12(9-11)17(19)20/h2-6,9,18H,7-8,10H2,1H3,(H,19,20).
What are the key properties of 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid is sourced from PubChem (CID 82583495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).