2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

C26H18FN5O3 — CID 15480220

IUPAC2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccc(F)cc12
InChIInChI=1S/C26H18FN5O3/c27-16-9-12-21-20(13-16)22(26(33)34)24(23(28-21)15-5-6-15)35-17-10-7-14(8-11-17)18-3-1-2-4-19(18)25-29-31-32-30-25/h1-4,7-13,15H,5-6H2,(H,33,34)(H,29,30,31,32)
InChIKeyREIHRXQIDRHJTB-UHFFFAOYSA-N
MW467.46 g/mol
LogP5.59
Rot. Bonds6

About 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (PubChem CID 15480220) has the molecular formula C26H18FN5O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
PubChem CID15480220
Molecular FormulaC26H18FN5O3
Molecular Weight467.46 g/mol
Exact Mass467.14
IUPAC Name2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccc(F)cc12
InChIInChI=1S/C26H18FN5O3/c27-16-9-12-21-20(13-16)22(26(33)34)24(23(28-21)15-5-6-15)35-17-10-7-14(8-11-17)18-3-1-2-4-19(18)25-29-31-32-30-25/h1-4,7-13,15H,5-6H2,(H,33,34)(H,29,30,31,32)
InChIKeyREIHRXQIDRHJTB-UHFFFAOYSA-N
XLogP5.59
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (CID 15480220) is 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccc(F)cc12.
What is the InChIKey of 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The InChIKey is REIHRXQIDRHJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O3/c27-16-9-12-21-20(13-16)22(26(33)34)24(23(28-21)15-5-6-15)35-17-10-7-14(8-11-17)18-3-1-2-4-19(18)25-29-31-32-30-25/h1-4,7-13,15H,5-6H2,(H,33,34)(H,29,30,31,32).
What are the key properties of 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid has a molecular weight of 467.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-fluoro-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 15480220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).