2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

C24H17N5O3 — CID 23298216

IUPAC2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H17N5O3/c1-14-22(21(24(30)31)19-8-4-5-9-20(19)25-14)32-16-12-10-15(11-13-16)17-6-2-3-7-18(17)23-26-28-29-27-23/h2-13H,1H3,(H,30,31)(H,26,27,28,29)
InChIKeyGJHJNGAOJOPRRQ-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.88
Rot. Bonds5

About 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (PubChem CID 23298216) has the molecular formula C24H17N5O3 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
PubChem CID23298216
Molecular FormulaC24H17N5O3
Molecular Weight423.43 g/mol
Exact Mass423.13
IUPAC Name2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H17N5O3/c1-14-22(21(24(30)31)19-8-4-5-9-20(19)25-14)32-16-12-10-15(11-13-16)17-6-2-3-7-18(17)23-26-28-29-27-23/h2-13H,1H3,(H,30,31)(H,26,27,28,29)
InChIKeyGJHJNGAOJOPRRQ-UHFFFAOYSA-N
XLogP4.88
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (CID 23298216) is 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is Cc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The InChIKey is GJHJNGAOJOPRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3/c1-14-22(21(24(30)31)19-8-4-5-9-20(19)25-14)32-16-12-10-15(11-13-16)17-6-2-3-7-18(17)23-26-28-29-27-23/h2-13H,1H3,(H,30,31)(H,26,27,28,29).
What are the key properties of 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 23298216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).