5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

C44H34ClN5O — CID 57084982

IUPAC5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
SMILESCCc1cc(OCc2ccc(-c3ccccc3C3(C(c4ccccc4)(c4ccccc4)c4ccccc4)N=NN=N3)cc2)c2c(Cl)cccc2n1
InChIInChI=1S/C44H34ClN5O/c1-2-36-29-41(42-39(45)23-14-24-40(42)46-36)51-30-31-25-27-32(28-26-31)37-21-12-13-22-38(37)44(47-49-50-48-44)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-29H,2,30H2,1H3
InChIKeyWZEZREMLEJUHLE-UHFFFAOYSA-N
MW684.24 g/mol
LogP11.72
Rot. Bonds10

About 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline (PubChem CID 57084982) has the molecular formula C44H34ClN5O and a molecular weight of 684.24 g/mol. Its IUPAC name is 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline.

Molecular Properties

Compound Name5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
PubChem CID57084982
Molecular FormulaC44H34ClN5O
Molecular Weight684.24 g/mol
Exact Mass683.25
IUPAC Name5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
SMILESCCc1cc(OCc2ccc(-c3ccccc3C3(C(c4ccccc4)(c4ccccc4)c4ccccc4)N=NN=N3)cc2)c2c(Cl)cccc2n1
InChIInChI=1S/C44H34ClN5O/c1-2-36-29-41(42-39(45)23-14-24-40(42)46-36)51-30-31-25-27-32(28-26-31)37-21-12-13-22-38(37)44(47-49-50-48-44)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-29H,2,30H2,1H3
InChIKeyWZEZREMLEJUHLE-UHFFFAOYSA-N
XLogP11.72
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.24
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline with MolForge

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Related Compounds

7-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
CID 10390316
8-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
CID 10412769
5-chloro-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
CID 11754802
6-chloro-2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
CID 10322185
4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline
CID 15171415
9-(4-Chlorophenoxy)-1,2,3,4-tetrahydroacridine
CID 16077297
5-Chloro-2,8-dimethyl-4-[(2,3,4,5,6-pentamethylphenyl)methoxy]quinoline
CID 2796745
6-Chloro-2-methyl-4-[(2,3,4,5,6-pentamethylphenyl)methoxy]quinoline
CID 2796772
2-Chloro-8-fluoro-4-[2-(4-methylphenyl)ethoxy]quinoline
CID 17874925
4-Chloro-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline
CID 69569113
potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane
CID 160874801
2-[2-Chloro-4-(4-ethoxyphenyl)phenyl]-6-fluoro-4-methylquinoline
CID 170148982

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
The IUPAC name of 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline (CID 57084982) is 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline.
What is the SMILES notation for 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
The canonical SMILES for 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline is CCc1cc(OCc2ccc(-c3ccccc3C3(C(c4ccccc4)(c4ccccc4)c4ccccc4)N=NN=N3)cc2)c2c(Cl)cccc2n1.
What is the InChIKey of 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
The InChIKey is WZEZREMLEJUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34ClN5O/c1-2-36-29-41(42-39(45)23-14-24-40(42)46-36)51-30-31-25-27-32(28-26-31)37-21-12-13-22-38(37)44(47-49-50-48-44)43(33-15-6-3-7-16-33,34-17-8-4-9-18-34)35-19-10-5-11-20-35/h3-29H,2,30H2,1H3.
What are the key properties of 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline?
5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline has a molecular weight of 684.24 g/mol, XLogP of 11.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline is sourced from PubChem (CID 57084982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).