8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

C25H20ClN5O — CID 10412769

IUPAC8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(Cl)c2n1
InChIInChI=1S/C25H20ClN5O/c1-2-18-14-23(21-8-5-9-22(26)24(21)27-18)32-15-16-10-12-17(13-11-16)19-6-3-4-7-20(19)25-28-30-31-29-25/h3-14H,2,15H2,1H3,(H,28,29,30,31)
InChIKeyNPGVOFMRLSPTIT-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.88
Rot. Bonds6

About 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline (PubChem CID 10412769) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline.

Molecular Properties

Compound Name8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
PubChem CID10412769
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC Name8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(Cl)c2n1
InChIInChI=1S/C25H20ClN5O/c1-2-18-14-23(21-8-5-9-22(26)24(21)27-18)32-15-16-10-12-17(13-11-16)19-6-3-4-7-20(19)25-28-30-31-29-25/h3-14H,2,15H2,1H3,(H,28,29,30,31)
InChIKeyNPGVOFMRLSPTIT-UHFFFAOYSA-N
XLogP5.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
The IUPAC name of 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline (CID 10412769) is 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline.
What is the SMILES notation for 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
The canonical SMILES for 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline is CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(Cl)c2n1.
What is the InChIKey of 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
The InChIKey is NPGVOFMRLSPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-2-18-14-23(21-8-5-9-22(26)24(21)27-18)32-15-16-10-12-17(13-11-16)19-6-3-4-7-20(19)25-28-30-31-29-25/h3-14H,2,15H2,1H3,(H,28,29,30,31).
What are the key properties of 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline has a molecular weight of 441.92 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline is sourced from PubChem (CID 10412769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).