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

C16H14ClNO2 — CID 56866256

IUPAC4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cccc3c2CCNC3)c1
InChIInChI=1S/C16H14ClNO2/c17-15-5-4-10(16(19)20)8-14(15)13-3-1-2-11-9-18-7-6-12(11)13/h1-5,8,18H,6-7,9H2,(H,19,20)
InChIKeyACLPNOZHVRLZPZ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.35
Rot. Bonds2

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

4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid (PubChem CID 56866256) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
PubChem CID56866256
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2cccc3c2CCNC3)c1
InChIInChI=1S/C16H14ClNO2/c17-15-5-4-10(16(19)20)8-14(15)13-3-1-2-11-9-18-7-6-12(11)13/h1-5,8,18H,6-7,9H2,(H,19,20)
InChIKeyACLPNOZHVRLZPZ-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
CID 56874025
3-(5,6-dichloro-1,2,3,4-tetrahydroisoquinolin-8-yl)benzoic acid
CID 82583397
2-(2,5-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612566
4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
CID 56862165
1-[2-hydroxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]ethanone
CID 56875605
2,6-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547895
N-(4-chloro-3-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558127
5-chloro-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 165443771
5-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 56863104
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
3-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid
CID 82583495
4-chloro-3-(2-chloro-4-methylphenyl)benzoic acid
CID 53226634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid (CID 56866256) is 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid is O=C(O)c1ccc(Cl)c(-c2cccc3c2CCNC3)c1.
What is the InChIKey of 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
The InChIKey is ACLPNOZHVRLZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-15-5-4-10(16(19)20)8-14(15)13-3-1-2-11-9-18-7-6-12(11)13/h1-5,8,18H,6-7,9H2,(H,19,20).
What are the key properties of 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid?
4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid has a molecular weight of 287.75 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzoic acid is sourced from PubChem (CID 56866256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).