4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid

C21H19NO3 — CID 90825905

IUPAC4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc3c4c(ccc3cc2O)CCCC4)cc1
InChIInChI=1S/C21H19NO3/c23-19-12-16-10-9-14-3-1-2-4-17(14)20(16)22-18(19)11-13-5-7-15(8-6-13)21(24)25/h5-10,12,23H,1-4,11H2,(H,24,25)
InChIKeyMIXUNEZSSQLMGZ-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.11
Rot. Bonds3

About 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid

4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid (PubChem CID 90825905) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid
PubChem CID90825905
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2nc3c4c(ccc3cc2O)CCCC4)cc1
InChIInChI=1S/C21H19NO3/c23-19-12-16-10-9-14-3-1-2-4-17(14)20(16)22-18(19)11-13-5-7-15(8-6-13)21(24)25/h5-10,12,23H,1-4,11H2,(H,24,25)
InChIKeyMIXUNEZSSQLMGZ-UHFFFAOYSA-N
XLogP4.11
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid (CID 90825905) is 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cc2nc3c4c(ccc3cc2O)CCCC4)cc1.
What is the InChIKey of 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid?
The InChIKey is MIXUNEZSSQLMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-19-12-16-10-9-14-3-1-2-4-17(14)20(16)22-18(19)11-13-5-7-15(8-6-13)21(24)25/h5-10,12,23H,1-4,11H2,(H,24,25).
What are the key properties of 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid?
4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 90825905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).