2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid

C27H19N5O5 — CID 23298215

IUPAC2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid
SMILESO=C(O)c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c12
InChIInChI=1S/C27H19N5O5/c33-26(34)19-6-3-7-20-21(19)22(27(35)36)24(23(28-20)15-8-9-15)37-16-12-10-14(11-13-16)17-4-1-2-5-18(17)25-29-31-32-30-25/h1-7,10-13,15H,8-9H2,(H,33,34)(H,35,36)(H,29,30,31,32)
InChIKeyWTNVRSXPPVQREJ-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.15
Rot. Bonds7

About 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid

2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid (PubChem CID 23298215) has the molecular formula C27H19N5O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid
PubChem CID23298215
Molecular FormulaC27H19N5O5
Molecular Weight493.48 g/mol
Exact Mass493.14
IUPAC Name2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid
SMILESO=C(O)c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c12
InChIInChI=1S/C27H19N5O5/c33-26(34)19-6-3-7-20-21(19)22(27(35)36)24(23(28-20)15-8-9-15)37-16-12-10-14(11-13-16)17-4-1-2-5-18(17)25-29-31-32-30-25/h1-7,10-13,15H,8-9H2,(H,33,34)(H,35,36)(H,29,30,31,32)
InChIKeyWTNVRSXPPVQREJ-UHFFFAOYSA-N
XLogP5.15
TPSA151.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid?
The IUPAC name of 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid (CID 23298215) is 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid.
What is the SMILES notation for 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid?
The canonical SMILES for 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid is O=C(O)c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c12.
What is the InChIKey of 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid?
The InChIKey is WTNVRSXPPVQREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O5/c33-26(34)19-6-3-7-20-21(19)22(27(35)36)24(23(28-20)15-8-9-15)37-16-12-10-14(11-13-16)17-4-1-2-5-18(17)25-29-31-32-30-25/h1-7,10-13,15H,8-9H2,(H,33,34)(H,35,36)(H,29,30,31,32).
What are the key properties of 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid?
2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid has a molecular weight of 493.48 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4,5-dicarboxylic acid is sourced from PubChem (CID 23298215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).