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

C27H21N5O4 — CID 23298208

IUPAC2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESCOc1ccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c2c1
InChIInChI=1S/C27H21N5O4/c1-35-18-12-13-22-21(14-18)23(27(33)34)25(24(28-22)16-6-7-16)36-17-10-8-15(9-11-17)19-4-2-3-5-20(19)26-29-31-32-30-26/h2-5,8-14,16H,6-7H2,1H3,(H,33,34)(H,29,30,31,32)
InChIKeyFGOFSCBJVSLROD-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.46
Rot. Bonds7

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

2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (PubChem CID 23298208) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
PubChem CID23298208
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
SMILESCOc1ccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c2c1
InChIInChI=1S/C27H21N5O4/c1-35-18-12-13-22-21(14-18)23(27(33)34)25(24(28-22)16-6-7-16)36-17-10-8-15(9-11-17)19-4-2-3-5-20(19)26-29-31-32-30-26/h2-5,8-14,16H,6-7H2,1H3,(H,33,34)(H,29,30,31,32)
InChIKeyFGOFSCBJVSLROD-UHFFFAOYSA-N
XLogP5.46
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (CID 23298208) is 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is COc1ccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c2c1.
What is the InChIKey of 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
The InChIKey is FGOFSCBJVSLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-35-18-12-13-22-21(14-18)23(27(33)34)25(24(28-22)16-6-7-16)36-17-10-8-15(9-11-17)19-4-2-3-5-20(19)26-29-31-32-30-26/h2-5,8-14,16H,6-7H2,1H3,(H,33,34)(H,29,30,31,32).
What are the key properties of 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?
2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-methoxy-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 23298208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).